Diff of the two buildlogs: -- --- b1/build.log 2024-01-07 17:29:55.005454164 +0000 +++ b2/build.log 2024-01-07 18:46:54.770736046 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sun Jan 7 03:31:00 -12 2024 -I: pbuilder-time-stamp: 1704641460 +I: Current time: Sun Feb 9 13:54:57 +14 2025 +I: pbuilder-time-stamp: 1739058897 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/bookworm-reproducible-base.tgz] I: copying local configuration @@ -39,49 +39,81 @@ dpkg-source: info: applying muparser-older-version.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/508654/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1451124/tmp/hooks/D01_modify_environment starting +debug: Running on codethink01-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Feb 8 23:55 /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/1451124/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1451124/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='arm64' - DEBIAN_FRONTEND='noninteractive' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="15" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.2.15(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='bookworm' - HOME='/root' - HOST_ARCH='arm64' + DIRSTACK=() + DISTRIBUTION=bookworm + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='3626b9a85cd3462792ccd63e33421f93' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='508654' - PS1='# ' - PS2='> ' + INVOCATION_ID=4c443f5a90a044c296dd20b84d8e4d80 + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=1451124 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.0km5zLHM/pbuilderrc_imCg --distribution bookworm --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bookworm-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.0km5zLHM/b1 --logfile b1/build.log gromacs_2022.5-2.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://192.168.101.104:3128' + 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.0km5zLHM/pbuilderrc_V5RN --distribution bookworm --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bookworm-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.0km5zLHM/b2 --logfile b2/build.log gromacs_2022.5-2.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.104:3128 I: uname -a - Linux codethink02-arm64 6.1.0-17-cloud-arm64 #1 SMP Debian 6.1.69-1 (2023-12-30) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-17-cloud-arm64 #1 SMP Debian 6.1.69-1 (2023-12-30) aarch64 GNU/Linux I: ls -l /bin total 7104 -rwxr-xr-x 1 root root 1346480 Apr 23 2023 bash @@ -139,15 +171,15 @@ -rwxr-xr-x 1 root root 68456 Sep 20 2022 readlink -rwxr-xr-x 1 root root 68592 Sep 20 2022 rm -rwxr-xr-x 1 root root 68480 Sep 20 2022 rmdir - -rwxr-xr-x 1 root root 68392 Jul 28 23:46 run-parts + -rwxr-xr-x 1 root root 68392 Jul 28 2023 run-parts -rwxr-xr-x 1 root root 134536 Jan 5 2023 sed - lrwxrwxrwx 1 root root 4 Jan 5 2023 sh -> dash + lrwxrwxrwx 1 root root 9 Feb 8 23:55 sh -> /bin/bash -rwxr-xr-x 1 root root 68432 Sep 20 2022 sleep -rwxr-xr-x 1 root root 134088 Sep 20 2022 stty -rwsr-xr-x 1 root root 133312 Mar 23 2023 su -rwxr-xr-x 1 root root 68448 Sep 20 2022 sync -rwxr-xr-x 1 root root 539896 Apr 6 2023 tar - -rwxr-xr-x 1 root root 67904 Jul 28 23:46 tempfile + -rwxr-xr-x 1 root root 67904 Jul 28 2023 tempfile -rwxr-xr-x 1 root root 134160 Sep 20 2022 touch -rwxr-xr-x 1 root root 68384 Sep 20 2022 true -rwxr-xr-x 1 root root 67664 Mar 23 2023 ulockmgr_server @@ -167,7 +199,7 @@ -rwxr-xr-x 1 root root 2206 Apr 10 2022 zless -rwxr-xr-x 1 root root 1842 Apr 10 2022 zmore -rwxr-xr-x 1 root root 4577 Apr 10 2022 znew -I: user script /srv/workspace/pbuilder/508654/tmp/hooks/D02_print_environment finished +I: user script /srv/workspace/pbuilder/1451124/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -543,7 +575,7 @@ Get: 284 http://deb.debian.org/debian bookworm/main arm64 texlive-latex-recommended all 2022.20230122-3 [8880 kB] Get: 285 http://deb.debian.org/debian bookworm/main arm64 texlive-pictures all 2022.20230122-3 [15.8 MB] Get: 286 http://deb.debian.org/debian bookworm/main arm64 texlive-latex-extra all 2022.20230122-4 [19.2 MB] -Fetched 268 MB in 2s (149 MB/s) +Fetched 268 MB in 2s (156 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package poppler-data. (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 ... 18171 files and directories currently installed.) @@ -1463,8 +1495,8 @@ Setting up tzdata (2023c-5+deb12u1) ... Current default time zone: 'Etc/UTC' -Local time is now: Sun Jan 7 15:32:21 UTC 2024. -Universal Time is now: Sun Jan 7 15:32:21 UTC 2024. +Local time is now: Sat Feb 8 23:55:44 UTC 2025. +Universal Time is now: Sat Feb 8 23:55:44 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libgts-0.7-5:arm64 (0.7.6+darcs121130-5+b1) ... @@ -1747,7 +1779,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/gromacs-2022.5/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2022.5-2_source.changes +I: user script /srv/workspace/pbuilder/1451124/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for bookworm +I: user script /srv/workspace/pbuilder/1451124/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/gromacs-2022.5/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../gromacs_2022.5-2_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2022.5-2 dpkg-buildpackage: info: source distribution unstable @@ -2665,153 +2701,153 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs 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/usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -std=c++17 -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/parser.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs 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directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 0%] Built target release-version-info +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/gather.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/scatter.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/group.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/nrjac.cpp.o 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/tng_compress.c -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -MF 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-MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/p2p_send_recv.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o 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-o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/topology.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o 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/build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/widemuldiv.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/xtc2.c +[ 0%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/xtc3.c -cd 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/scatter.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/view.cpp.o -MF CMakeFiles/view_objlib.dir/view/view.cpp.o.d -o CMakeFiles/view_objlib.dir/view/view.cpp.o -c 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/build/reproducible-path/gromacs-2022.5/src/programs/view/x11.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/xdlg.cpp.o -MF CMakeFiles/view_objlib.dir/view/xdlg.cpp.o.d -o CMakeFiles/view_objlib.dir/view/xdlg.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/xdlg.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/group.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/xdlghi.cpp.o -MF CMakeFiles/view_objlib.dir/view/xdlghi.cpp.o.d -o CMakeFiles/view_objlib.dir/view/xdlghi.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/xdlghi.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/tmpi_init.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/topology.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o 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CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/once.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/xutil.cpp.o -MF CMakeFiles/view_objlib.dir/view/xutil.cpp.o.d -o 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CMakeFiles/libgromacs.dir/selection/mempool.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/mempool.cpp In file included from /usr/include/c++/12/vector:64, from /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.h:40, from /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:39: @@ -3652,7 +3682,10 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = float; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include 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/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -MF CMakeFiles/libgromacs.dir/selection/compiler.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/compiler.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -MF CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/evaluate.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = float; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = float; AllocatorType = std::allocator; Enum = StateFepEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31, inlined from 'int do_cpte_nmatrix(XDR*, Enum, int, int, real**, FILE*) [with Enum = StateFepEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:1002:55: @@ -3663,8 +3696,6 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = float; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/params.cpp.o -MF CMakeFiles/libgromacs.dir/selection/params.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/params.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/params.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o -MF CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/parsetree.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = double; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = double; AllocatorType = std::allocator; Enum = StatePullGroupEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -3674,6 +3705,7 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = double; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -MF CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/indexutil.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = double; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = double; AllocatorType = std::allocator; Enum = StatePullCoordEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -3683,7 +3715,6 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = double; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o -MF CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/poscalc.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = double; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = double; AllocatorType = std::allocator; Enum = StatePullCoordEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -3693,6 +3724,7 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = double; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -MF CMakeFiles/libgromacs.dir/selection/mempool.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/mempool.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = float; _Alloc = gmx::Allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = float; AllocatorType = gmx::Allocator; Enum = StateEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -3720,7 +3752,6 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = int; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/position.cpp.o -MF CMakeFiles/libgromacs.dir/selection/position.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/position.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/position.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = int; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = int; AllocatorType = std::allocator; Enum = StateKineticEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -3739,6 +3770,11 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = int; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -MF CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/nbsearch.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o -MF CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/scanner_internal.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include 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-isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selection.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selection.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selection.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selection.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2022.5/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selectioncollection.cpp @@ -3766,40 +3802,40 @@ [ 95%] Built target libgromacs /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd 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+make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +/usr/bin/make -f 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CMakeFiles/view_objlib.dir/view/pulldown.cpp.o CMakeFiles/view_objlib.dir/view/view.cpp.o CMakeFiles/view_objlib.dir/view/x11.cpp.o CMakeFiles/view_objlib.dir/view/xdlg.cpp.o CMakeFiles/view_objlib.dir/view/xdlghi.cpp.o CMakeFiles/view_objlib.dir/view/xdlgitem.cpp.o CMakeFiles/view_objlib.dir/view/xmb.cpp.o CMakeFiles/view_objlib.dir/view/xutil.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.7.0.0 /usr/lib/aarch64-linux-gnu/libX11.so -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include 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api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/topologyhelpers.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include 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-MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/topology.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/virials.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/share/template && /usr/bin/cmake -E cmake_link_script CMakeFiles/template.dir/link.txt --verbose=1 @@ -3815,8 +3851,8 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake --color= @@ -3846,116 +3882,108 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -std=c++17 -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/parser.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp 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/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -isystem 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/build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -std=c++17 -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/parser.cpp +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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+make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o 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-c /build/reproducible-path/gromacs-2022.5/src/external/lmfit/lmmin.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o 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-std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/lock.cpp [ 0%] Built target release-version-info -/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs 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CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/matrix.cpp +/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/xtc2.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 0%] Built target lmfit_objlib +/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/3dview.cpp.o -MF CMakeFiles/view_objlib.dir/view/3dview.cpp.o.d -o CMakeFiles/view_objlib.dir/view/3dview.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/3dview.cpp /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake --color= @@ -3963,30 +3991,38 @@ /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/logo.cpp.o -MF CMakeFiles/view_objlib.dir/view/logo.cpp.o.d -o CMakeFiles/view_objlib.dir/view/logo.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/logo.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/xtc3.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/legacymodules.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/lib/tng_io.c +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/nrjac.cpp.o -MF CMakeFiles/linearalgebra.dir/nrjac.cpp.o.d -o CMakeFiles/linearalgebra.dir/nrjac.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/nrjac.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/buttons.cpp.o -MF CMakeFiles/view_objlib.dir/view/buttons.cpp.o.d -o CMakeFiles/view_objlib.dir/view/buttons.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/buttons.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/dialogs.cpp.o -MF CMakeFiles/view_objlib.dir/view/dialogs.cpp.o.d -o CMakeFiles/view_objlib.dir/view/dialogs.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/dialogs.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/fgrid.cpp.o -MF CMakeFiles/view_objlib.dir/view/fgrid.cpp.o.d -o CMakeFiles/view_objlib.dir/view/fgrid.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/fgrid.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 0%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/manager.cpp.o -MF CMakeFiles/view_objlib.dir/view/manager.cpp.o.d -o CMakeFiles/view_objlib.dir/view/manager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/manager.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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-DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/nleg.cpp.o -MF CMakeFiles/view_objlib.dir/view/nleg.cpp.o.d -o CMakeFiles/view_objlib.dir/view/nleg.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/nleg.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/popup.cpp.o -MF CMakeFiles/view_objlib.dir/view/popup.cpp.o.d -o CMakeFiles/view_objlib.dir/view/popup.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/popup.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong 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-O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/xdlg.cpp.o -MF CMakeFiles/view_objlib.dir/view/xdlg.cpp.o.d -o CMakeFiles/view_objlib.dir/view/xdlg.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/xdlg.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/xdlghi.cpp.o -MF CMakeFiles/view_objlib.dir/view/xdlghi.cpp.o.d -o CMakeFiles/view_objlib.dir/view/xdlghi.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/xdlghi.cpp +[ 4%] Built target thread_mpi cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong 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-Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/xmb.cpp.o -MF CMakeFiles/view_objlib.dir/view/xmb.cpp.o.d -o CMakeFiles/view_objlib.dir/view/xmb.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/xmb.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/xutil.cpp.o -MF CMakeFiles/view_objlib.dir/view/xutil.cpp.o.d -o CMakeFiles/view_objlib.dir/view/xutil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/xutil.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/matrix.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/nrjac.cpp.o -MF CMakeFiles/linearalgebra.dir/nrjac.cpp.o.d -o CMakeFiles/linearalgebra.dir/nrjac.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/nrjac.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 4%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/sparsematrix.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' [ 6%] Built target view_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' @@ -4049,7 +4085,6 @@ cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include 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-Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/errorcodes.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/errorformat.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -MF CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/exceptions.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/fatalerror.cpp In file included from /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/binaryinformation.cpp:74: /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined 73 | #define HWLOC_VERSION "2.8.0" @@ -4059,6 +4094,7 @@ /usr/include/aarch64-linux-gnu/hwloc/autogen/config.h:15: note: this is the location of the previous definition 15 | #define HWLOC_VERSION "2.9.0" | +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/fatalerror.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/fileredirector.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/filestream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/filestream.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/futil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/futil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/futil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/futil.cpp @@ -4806,7 +4842,6 @@ cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/xdrd.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xtcio.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/xtcio.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include 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-isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/xvgr.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -MF CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/centerofmass.cpp In file included from /usr/include/c++/12/vector:64, from /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.h:40, from /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:39: @@ -4820,8 +4855,7 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = double; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -MF CMakeFiles/libgromacs.dir/selection/compiler.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/compiler.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -MF CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/evaluate.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -MF CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/centerofmass.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = double; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = double; AllocatorType = std::allocator; Enum = StatePullCoordEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -4840,7 +4874,6 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = double; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -MF CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/indexutil.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = double; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = double; AllocatorType = std::allocator; Enum = StateFepEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -4850,7 +4883,8 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = double; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -MF CMakeFiles/libgromacs.dir/selection/mempool.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/mempool.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -MF CMakeFiles/libgromacs.dir/selection/compiler.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/compiler.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -MF CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/evaluate.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = double; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = double; AllocatorType = std::allocator; Enum = StateFepEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31, inlined from 'int do_cpte_nmatrix(XDR*, Enum, int, int, real**, FILE*) [with Enum = StateFepEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:1002:55: @@ -4870,6 +4904,7 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = double; _Alloc = gmx::Allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -MF CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/indexutil.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = int; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = int; AllocatorType = std::allocator; Enum = StateEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -4888,6 +4923,7 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = int; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -MF CMakeFiles/libgromacs.dir/selection/mempool.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/mempool.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = int; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = int; AllocatorType = std::allocator; Enum = StateKineticEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -4939,21 +4975,21 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake --color= -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake --color= -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake --color= +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/box.cpp +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/gmxcalculatorcpu.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o CMakeFiles/view_objlib.dir/view/3dview.cpp.o CMakeFiles/view_objlib.dir/view/buttons.cpp.o CMakeFiles/view_objlib.dir/view/dialogs.cpp.o CMakeFiles/view_objlib.dir/view/fgrid.cpp.o CMakeFiles/view_objlib.dir/view/filter.cpp.o CMakeFiles/view_objlib.dir/view/logo.cpp.o CMakeFiles/view_objlib.dir/view/manager.cpp.o CMakeFiles/view_objlib.dir/view/molps.cpp.o CMakeFiles/view_objlib.dir/view/nleg.cpp.o CMakeFiles/view_objlib.dir/view/nmol.cpp.o CMakeFiles/view_objlib.dir/view/popup.cpp.o CMakeFiles/view_objlib.dir/view/pulldown.cpp.o CMakeFiles/view_objlib.dir/view/view.cpp.o CMakeFiles/view_objlib.dir/view/x11.cpp.o CMakeFiles/view_objlib.dir/view/xdlg.cpp.o CMakeFiles/view_objlib.dir/view/xdlghi.cpp.o CMakeFiles/view_objlib.dir/view/xdlgitem.cpp.o CMakeFiles/view_objlib.dir/view/xmb.cpp.o CMakeFiles/view_objlib.dir/view/xutil.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.7.0.0 /usr/lib/aarch64-linux-gnu/libX11.so -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/interactions.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o CMakeFiles/view_objlib.dir/view/3dview.cpp.o CMakeFiles/view_objlib.dir/view/buttons.cpp.o CMakeFiles/view_objlib.dir/view/dialogs.cpp.o CMakeFiles/view_objlib.dir/view/fgrid.cpp.o CMakeFiles/view_objlib.dir/view/filter.cpp.o CMakeFiles/view_objlib.dir/view/logo.cpp.o CMakeFiles/view_objlib.dir/view/manager.cpp.o CMakeFiles/view_objlib.dir/view/molps.cpp.o CMakeFiles/view_objlib.dir/view/nleg.cpp.o CMakeFiles/view_objlib.dir/view/nmol.cpp.o CMakeFiles/view_objlib.dir/view/popup.cpp.o CMakeFiles/view_objlib.dir/view/pulldown.cpp.o CMakeFiles/view_objlib.dir/view/view.cpp.o CMakeFiles/view_objlib.dir/view/x11.cpp.o CMakeFiles/view_objlib.dir/view/xdlg.cpp.o CMakeFiles/view_objlib.dir/view/xdlghi.cpp.o CMakeFiles/view_objlib.dir/view/xdlgitem.cpp.o CMakeFiles/view_objlib.dir/view/xmb.cpp.o CMakeFiles/view_objlib.dir/view/xutil.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.7.0.0 /usr/lib/aarch64-linux-gnu/libX11.so -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/molecules.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/particlesequencer.cpp @@ -4976,16 +5012,16 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake --color= +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -std=c++17 -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/samples/argon-forces-integration.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -std=c++17 -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/samples/methane-water-integration.cpp @@ -5010,78 +5046,78 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/external/googletest/googletest /build/reproducible-path/gromacs-2022.5/build/basic/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake --color= +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -std=c++17 -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/src/gtest-all.cc -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -std=c++17 -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/src/gtest-all.cc make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +[ 0%] Built target mdrun_objlib +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -[ 0%] Built target mdrun_objlib -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +[ 0%] Built target release-version-info make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= -[ 0%] Built target scanner make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +/usr/bin/make -f 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Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 0%] Built target release-version-info make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory 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'/build/reproducible-path/gromacs-2022.5/build/basic' -[ 1%] Built target lmfit_objlib -[ 4%] Built target thread_mpi +[ 2%] Built target thread_mpi +[ 4%] Built target tng_io_obj +[ 4%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +[ 5%] Built target linearalgebra make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= -[ 5%] Built target linearalgebra make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' @@ -5107,17 +5143,17 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' [ 63%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 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'/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/testutils/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake --color= 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 64%] Built target testutils-mpi-test +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 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'/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxlib/nonbonded/tests && 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/trajectorycomparison.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libgromacs.so.7.0.0 ../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser 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target utility-mpi-test +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/calcvir.cpp /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake --color= @@ -5257,8 +5297,11 @@ /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/bitmask64.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 64%] Built target testutils-mpi-test +[ 64%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake --color= @@ -5266,8 +5309,6 @@ /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/constr.cpp /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' @@ -5276,6 +5317,13 @@ /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/constrtestdata.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 64%] Built target mdrun_test_infrastructure /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake --color= @@ -5283,46 +5331,43 @@ /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/tests/electricfield.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include 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-Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/constrtestdata.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/tests/xvgtest_tests.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/qmmm/tests/qmmmtopologypreprocessor.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src 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src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/bitmask128.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include 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'/build/reproducible-path/gromacs-2022.5/build/basic' [ 64%] Built target nblib_test_infrastructure +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make 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/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/ebin.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/cstringutil.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat 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/build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake --color= @@ -5330,14 +5375,16 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/arrayref.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/defaultinitializationallocator.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/energyoutput.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 64%] Built target applied_forces-test +[ 64%] Built target nbnxm-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake --color= @@ -5345,62 +5392,70 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp 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-I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/tests/pairs.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/fixedcapacityvector.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF 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../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 64%] Built target nbnxm-test -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend [ 64%] Built target nonbonded-fep-test -/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/tests 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/tests/localatomsetmanager.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' [ 64%] Built target onlinehelp-test-shared -/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/fft/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fft/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/biasgrid.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/tests/pmebsplinetest.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/tests/pairs.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp 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/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem 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CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 66%] Built target domdec-mpi-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake --color= @@ -5408,8 +5463,7 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/clfftinitializer.cpp -cd 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../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/tests/cpuinfo.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/leapfrogtestdata.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/device_availability.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/tests/pmegathertest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 66%] Built target domdec-mpi-test +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/logger.cpp +[ 66%] Built target qmmm_applied_forces-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake --color= @@ -5433,28 +5487,35 @@ /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/arrayrefwithpadding.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/tests/hardwaretopology.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/device_stream_manager.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -MF CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/hostallocator.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/tests/mockhardwaretopology.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 66%] Built target listed_forces-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake --color= -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include 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-Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/settle.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 66%] Built target qmmm_applied_forces-test -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/settletestdata.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/settletestrunners.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/coordinatetransformation.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/range.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' [ 66%] Built target fft-test /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend @@ -5464,23 +5525,21 @@ /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/strconvert.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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-I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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"CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 67%] Built target mdrunutility-test-shared +[ 67%] Built target awh-test /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/tests 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/densityfit.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" 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"CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/template_mp.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 68%] Built target awh-test +[ 68%] Built target mdrunutility-test-shared /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake --color= -[ 68%] Built target listed_forces-test -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/tests/helpformat.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/abstractoptionstorage.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/densityfit.cpp +cd 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/typetraits.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/dofit.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" 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-I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o 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/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/functions.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 71%] Built target mdlib-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/tests/com.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake --color= @@ -5548,11 +5619,18 @@ /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/exponentialdistribution.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/tests/forcebuffers.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/devicetransfers.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/device_buffer.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" 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../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 70%] Built target mdspan-test +[ 71%] Built target mdspan-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake --color= @@ -5560,10 +5638,9 @@ /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/tests/manager.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" 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../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/tests/pmetestcommon.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 71%] Built target mdlib-test +[ 72%] Built target utility-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/tables/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tables/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake --color= @@ -5571,19 +5648,16 @@ /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/option.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 71%] Built target onlinehelp-test +[ 74%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake --color= @@ -5594,7 +5668,7 @@ cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 71%] Built target restraintpotential-test +[ 74%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/timing/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/timing/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake --color= @@ -5602,19 +5676,17 @@ /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/timing/tests/timing.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 72%] Built target gpu_utils-test +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/densityfittingforce.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp 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/build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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/build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/normaldistribution.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/tests/pme.cpp +cd 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/invertmatrix.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/tests/mshift.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/optionsassigner.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/tests/mshift.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 72%] Built target timing-test +[ 74%] Built target timing-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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-I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/repeatingsection.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/multidimarray.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/neldermead.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 72%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/tests/pbc.cpp +[ 74%] Built target ewald-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake --color= @@ -5642,15 +5711,13 @@ /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/tests/pull.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF 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-I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c 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/build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests/mtop.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/tabulatednormaldistribution.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 72%] Built target pbcutil-test -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/threefry.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests/symtab.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 72%] Built target mdtypes-test +[ 74%] Built target pbcutil-test +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests/topsort.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/threefry.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lmuparser -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/enumerationhelpers.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 72%] Built target pull-test +[ 74%] Built target pull-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake --color= @@ -5698,12 +5763,11 @@ /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/tests/entropy.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/fixedcapacityvector.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/scalar.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 72%] Built target table-test +[ 74%] Built target table-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake --color= @@ -5711,12 +5775,18 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/treesupport.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/tests/gmx_mindist.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/tests/gmx_traj.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests/topsort.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 74%] Built target compat-test +[ 75%] Built target compat-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake --color= @@ -5724,23 +5794,15 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests && 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/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 75%] Built target topology-test +[ 75%] Built target mdtypes-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake --color= @@ -5749,12 +5811,13 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/genconf.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/scalar_math.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/logger.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/genion.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/genrestr.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 77%] Built target random-test +[ 77%] Built target gmxana-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake --color= @@ -5762,24 +5825,19 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. 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-I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c 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-I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 77%] Built target pdb2gmx1-test +[ 78%] Built target topology-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake --color= @@ -5787,32 +5845,24 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/tests/autocorr.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 78%] Built target gmxana-test +[ 79%] Built target options-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_floatingpoint_util.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/datatest.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_floatingpoint.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/mock_datamodule.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/topdirs.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 79%] Built target pdb2gmx3-test +[ 79%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake --color= @@ -5820,11 +5870,11 @@ /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/builder.cpp -cd 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-DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/tests/expfit.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/tests/correlationdataset.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 79%] Built target pdb2gmx2-test +[ 81%] Built target random-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake --color= @@ -5832,8 +5882,19 @@ /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/energyanalysis/tests/legacyenergy.cpp +cd 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src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/mock_datamodule.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem 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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem 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'/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/tools/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake --color= @@ -5841,6 +5902,11 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/tools/tests/dump.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" 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/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake --color= @@ -5848,17 +5914,15 @@ /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp 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-I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c 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/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/tools/tests/helpwriting.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/paddedvector.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/outputadapters.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/requirements.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/tools/tests/helpwriting.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 79%] Built target energyanalysis-test +[ 82%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake --color= @@ -5866,14 +5930,10 @@ /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/tests/indexutil.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/range.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp 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-I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_math.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/tools/tests/report_methods.cpp -[ 79%] Built target gmxpreprocess-test +[ 82%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake --color= @@ -5881,13 +5941,20 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/compressed_x_output.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/setatoms.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/tools/tests/report_methods.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': +/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 169 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) + | ^~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/setbothtime.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/confio.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/mrcserializer.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/mrcdensitymap.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 81%] Built target correlations-test +[ 83%] Built target correlations-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake --color= @@ -5895,26 +5962,29 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp 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'/build/reproducible-path/gromacs-2022.5/build/basic' -[ 81%] Built target analysisdata-test-shared +[ 83%] Built target analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake --color= @@ -5922,66 +5992,61 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make 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/build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd 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/build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem 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--verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/mrcdensitymap.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 81%] Built target tool-test +[ 85%] Built target math-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/tests/poscalc.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/multiple_time_stepping.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 81%] Built target mdrun-modules-test +[ 85%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/exactcontinuation.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests && /usr/bin/c++ 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/requirements.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/treesupport.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" 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-I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/swapcoords.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/tests/selectionoption.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 82%] Built target fileio-test +[ 86%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/minimize.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_vector_operations.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/readinp.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 82%] Built target mdrun-output-test +[ 86%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake --color= @@ -5989,36 +6054,21 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/tpitest.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/setatoms.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd4.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 82%] Built target mdrun-single-rank-algorithms-test +[ 86%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake --color= +/usr/bin/c++ -g -O2 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'/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include 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../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 82%] Built target mdrun-tpi-test +[ 86%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake --color= @@ -6026,28 +6076,29 @@ /usr/bin/make -f 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/build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 83%] Built target simd-test +[ 86%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast 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-std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 85%] Built target options-test +[ 86%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake --color= @@ -6055,54 +6106,40 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include 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-I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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-Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/textwriter.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd 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/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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-cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -[ 86%] Built target mdrun-multisim-test +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/replicaexchange_equivalence.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast 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/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-basic-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -MF CMakeFiles/mdrun-io-test.dir/grompp.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/grompp.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 87%] Built target mdrun-io-test +[ 87%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/DependInfo.cmake --color= @@ -6110,8 +6147,13 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 87%] Built target mdrun-test +[ 89%] Built target mdrun-multisim-test +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/tests/toputils.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/DependInfo.cmake --color= @@ -6119,24 +6161,20 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 87%] Built target mdrun-mpi-test +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +[ 89%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 87%] Built target mdrun-multisim-replex-test +[ 89%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake --color= @@ -6144,17 +6182,26 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/pull.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/rerun.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 89%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions_basic.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. 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-I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat 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CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions_constraints.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 89%] Built target mdrun-mpi-pme-test +[ 91%] Built target mdrun-mpi-coordination-coupling-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 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-Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/simple_mdrun.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-basic-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake --color= @@ -6187,17 +6240,12 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/box.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions_coupling.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions_constraints.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/interactions.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 90%] Built target mdrun-multisim-replex-equivalence-test +[ 91%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake --color= @@ -6205,8 +6253,6 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 90%] Built target mdrun-fep-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake --color= @@ -6214,23 +6260,9 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -In file included from /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include/gtest/gtest.h:60, - from /build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp:43: -/build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp: In member function 'virtual void nblib::test::TprReaderTest_Spc2Reads_Test::TestBody()': -/build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp:91:48: warning: ignoring return value of 'std::vector<_Tp, _Alloc>::size_type std::vector<_Tp, _Alloc>::size() const [with _Tp = gmx::BasicVector; _Alloc = std::allocator >; size_type = long unsigned int]', declared with attribute 'nodiscard' [-Wunused-result] - 91 | EXPECT_NO_THROW(tprReader.coordinates_.size()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~ -In file included from /usr/include/c++/12/vector:64, - from /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include/gtest/gtest.h:58: -/usr/include/c++/12/bits/stl_vector.h:987:7: note: declared here - 987 | size() const _GLIBCXX_NOEXCEPT - | ^~~~ -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/nbkernelsystem.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 90%] Built target mdrun-simulator-comparison-test +[ 93%] Built target mdrun-io-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake --color= @@ -6238,13 +6270,12 @@ /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/bondtypes.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -[ 90%] Built target mdrun-non-integrator-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +[ 93%] Built target mdrun-fep-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/util/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/util/tests /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake --color= @@ -6252,9 +6283,20 @@ /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/util/tests/setup.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/interactions.cpp +In file included from /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include/gtest/gtest.h:60, + from /build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp:43: +/build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp: In member function 'virtual void nblib::test::TprReaderTest_Spc2Reads_Test::TestBody()': +/build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp:91:48: warning: ignoring return value of 'std::vector<_Tp, _Alloc>::size_type std::vector<_Tp, _Alloc>::size() const [with _Tp = gmx::BasicVector; _Alloc = std::allocator >; size_type = long unsigned int]', declared with attribute 'nodiscard' [-Wunused-result] + 91 | EXPECT_NO_THROW(tprReader.coordinates_.size()); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~ +In file included from /usr/include/c++/12/vector:64, + from /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include/gtest/gtest.h:58: +/usr/include/c++/12/bits/stl_vector.h:987:7: note: declared here + 987 | size() const _GLIBCXX_NOEXCEPT + | ^~~~ make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 91%] Built target selection-test +[ 93%] Built target mdrun-simulator-comparison-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake --color= @@ -6262,21 +6304,15 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. 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-I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 93%] Built target mdrun-mpi-coordination-coupling-test +cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +[ 93%] Built target mdrun-non-integrator-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake --color= @@ -6284,32 +6320,36 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/util/tests/traits.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/particletype.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 94%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +[ 93%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake --color= -[ 94%] Built target mdrun-mpi-coordination-basic-test -/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake --color= -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 94%] Built target mdrun-vsites-test +/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem 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/usr/lib/aarch64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 94%] Built target nblib-tpr-test +[ 94%] Built target mdrun-mpi-coordination-constraints-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests 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-I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 94%] Built target mdrun-mpi-coordination-constraints-test +[ 94%] Built target nblib-integrator-test cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include 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../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 94%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include 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-I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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../../../../lib/libgtest.so.1.11.0 ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/cmdlineparser.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 95%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include 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CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/angle.cpp +[ 95%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -[ 95%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/distance.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 95%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' [ 95%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem 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/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/pargs.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o 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/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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/build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/lifetime.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 97%] Built target trajectoryanalysis-test cd /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -[ 97%] Built target trajectoryanalysis-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' [ 97%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 @@ -6476,12 +6512,12 @@ 1: [ RUN ] NBlibTest.ListedForceCalculatorCanConstruct 1: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (0 ms) 1: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes -1: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (11 ms) +1: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) 1: [ RUN ] NBlibTest.EndToEndListedComparison -1: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) +1: [ OK ] NBlibTest.EndToEndListedComparison (1 ms) 1: [ RUN ] NBlibTest.shiftForcesAreCorrect -1: [ OK ] NBlibTest.shiftForcesAreCorrect (15 ms) -1: [----------] 8 tests from NBlibTest (28 ms total) +1: [ OK ] NBlibTest.shiftForcesAreCorrect (12 ms) +1: [----------] 8 tests from NBlibTest (15 ms total) 1: 1: [----------] 1 test from Kernels 1: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -6495,20 +6531,20 @@ 1: 1: [----------] 7 tests from ThreeCenter 1: [ RUN ] ThreeCenter.ListedForcesG96AngleTest -1: [ OK ] ThreeCenter.ListedForcesG96AngleTest (6 ms) +1: [ OK ] ThreeCenter.ListedForcesG96AngleTest (0 ms) 1: [ RUN ] ThreeCenter.ListedForcesHarmonicAngleTest -1: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (3 ms) +1: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (0 ms) 1: [ RUN ] ThreeCenter.ListedForcesLinearAngleTest 1: [ OK ] ThreeCenter.ListedForcesLinearAngleTest (0 ms) 1: [ RUN ] ThreeCenter.ListedForcesCrossBondBondTest 1: [ OK ] ThreeCenter.ListedForcesCrossBondBondTest (0 ms) 1: [ RUN ] ThreeCenter.ListedForcesCrossBondAngleTest -1: [ OK ] ThreeCenter.ListedForcesCrossBondAngleTest (3 ms) +1: [ OK ] ThreeCenter.ListedForcesCrossBondAngleTest (0 ms) 1: [ RUN ] ThreeCenter.ListedForcesQuarticAngleTest 1: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 1: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 1: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) -1: [----------] 7 tests from ThreeCenter (15 ms total) +1: [----------] 7 tests from ThreeCenter (0 ms total) 1: 1: [----------] 5 tests from TwoCenter 1: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest @@ -6531,15 +6567,15 @@ 1: [ RUN ] ListedExampleData.ComputeHarmonicAngleForces 1: [ OK ] ListedExampleData.ComputeHarmonicAngleForces (0 ms) 1: [ RUN ] ListedExampleData.CanReduceForces -1: [ OK ] ListedExampleData.CanReduceForces (6 ms) +1: [ OK ] ListedExampleData.CanReduceForces (0 ms) 1: [ RUN ] ListedExampleData.CanReduceEnergies 1: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) -1: [----------] 5 tests from ListedExampleData (7 ms total) +1: [----------] 5 tests from ListedExampleData (0 ms total) 1: 1: [----------] 1 test from LinearChainDataFixture 1: [ RUN ] LinearChainDataFixture.Multithreading -1: [ OK ] LinearChainDataFixture.Multithreading (31 ms) -1: [----------] 1 test from LinearChainDataFixture (31 ms total) +1: [ OK ] LinearChainDataFixture.Multithreading (10 ms) +1: [----------] 1 test from LinearChainDataFixture (10 ms total) 1: 1: [----------] 2 tests from ListedShims 1: [ RUN ] ListedShims.ParameterConversion @@ -6619,9 +6655,9 @@ 1: [----------] 1 test from ListedTransformations (0 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 44 tests from 22 test suites ran. (84 ms total) +1: [==========] 44 tests from 22 test suites ran. (28 ms total) 1: [ PASSED ] 44 tests. - 1/81 Test #1: NbLibListedForcesTests ......................... Passed 0.28 sec + 1/81 Test #1: NbLibListedForcesTests ......................... Passed 0.05 sec test 2 Start 2: NbLibSamplesTestArgon @@ -6632,7 +6668,7 @@ 2: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 2: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 2: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 2/81 Test #2: NbLibSamplesTestArgon .......................... Passed 0.03 sec + 2/81 Test #2: NbLibSamplesTestArgon .......................... Passed 0.01 sec test 3 Start 3: NbLibSamplesTestMethaneWater @@ -6641,7 +6677,7 @@ 3: Test timeout computed to be: 1500 3: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 3: final position of particle 9: x 77.358398 y 5.324894 z -80.600098 - 3/81 Test #3: NbLibSamplesTestMethaneWater ................... Passed 0.07 sec + 3/81 Test #3: NbLibSamplesTestMethaneWater ................... Passed 0.02 sec test 4 Start 4: NbLibUtilTests @@ -6694,7 +6730,7 @@ 4: [----------] Global test environment tear-down 4: [==========] 16 tests from 2 test suites ran. (0 ms total) 4: [ PASSED ] 16 tests. - 4/81 Test #4: NbLibUtilTests ................................. Passed 0.02 sec + 4/81 Test #4: NbLibUtilTests ................................. Passed 0.01 sec test 5 Start 5: NbLibSetupTests @@ -6743,7 +6779,7 @@ 5: [ RUN ] NBlibTest.AtWorks 5: [ OK ] NBlibTest.AtWorks (0 ms) 5: [ RUN ] NBlibTest.AtThrows -5: [ OK ] NBlibTest.AtThrows (9 ms) +5: [ OK ] NBlibTest.AtThrows (0 ms) 5: [ RUN ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass 5: [ OK ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass (0 ms) 5: [ RUN ] NBlibTest.MoleculeDontThrowsSameParticleTypeNameDifferentMass @@ -6788,7 +6824,7 @@ 5: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 5: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 5: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -5: [----------] 41 tests from NBlibTest (11 ms total) +5: [----------] 41 tests from NBlibTest (1 ms total) 5: 5: [----------] 14 tests from NbnxmSetupTest 5: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -6827,9 +6863,9 @@ 5: [----------] 1 test from VirialsTest (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 56 tests from 3 test suites ran. (11 ms total) +5: [==========] 56 tests from 3 test suites ran. (1 ms total) 5: [ PASSED ] 56 tests. - 5/81 Test #5: NbLibSetupTests ................................ Passed 0.21 sec + 5/81 Test #5: NbLibSetupTests ................................ Passed 0.03 sec test 6 Start 6: NbLibTprTests @@ -6872,7 +6908,7 @@ 6: Note that mdrun will redetermine rlist based on the actual pair-list setup 6: 6: This run will generate roughly 0 Mb of data -6: [ OK ] TprReaderTest.SimDBTprIsCreated (60 ms) +6: [ OK ] TprReaderTest.SimDBTprIsCreated (11 ms) 6: [ RUN ] TprReaderTest.Spc2Reads 6: 6: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -6915,7 +6951,7 @@ 6: Note that mdrun will redetermine rlist based on the actual pair-list setup 6: 6: This run will generate roughly 0 Mb of data -6: [ OK ] TprReaderTest.Spc2Reads (27 ms) +6: [ OK ] TprReaderTest.Spc2Reads (6 ms) 6: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 6: 6: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -6949,7 +6985,7 @@ 6: Note that mdrun will redetermine rlist based on the actual pair-list setup 6: 6: This run will generate roughly 0 Mb of data -6: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (15 ms) +6: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms) 6: [ RUN ] TprReaderTest.FCfromTprDataWorks 6: 6: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -6983,13 +7019,13 @@ 6: Note that mdrun will redetermine rlist based on the actual pair-list setup 6: 6: This run will generate roughly 0 Mb of data -6: [ OK ] TprReaderTest.FCfromTprDataWorks (17 ms) -6: [----------] 4 tests from TprReaderTest (120 ms total) +6: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) +6: [----------] 4 tests from TprReaderTest (30 ms total) 6: 6: [----------] Global test environment tear-down -6: [==========] 4 tests from 1 test suite ran. (135 ms total) +6: [==========] 4 tests from 1 test suite ran. (37 ms total) 6: [ PASSED ] 4 tests. - 6/81 Test #6: NbLibTprTests .................................. Passed 0.17 sec + 6/81 Test #6: NbLibTprTests .................................. Passed 0.05 sec test 7 Start 7: NbLibIntegrationTests @@ -7002,7 +7038,7 @@ 7: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute 7: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) 7: [ RUN ] NBlibTest.ArgonVirialsAreCorrect -7: [ OK ] NBlibTest.ArgonVirialsAreCorrect (6 ms) +7: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 7: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect 7: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 7: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect @@ -7039,12 +7075,12 @@ 7: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 7: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 7: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -7: [----------] 20 tests from NBlibTest (9 ms total) +7: [----------] 20 tests from NBlibTest (3 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 20 tests from 1 test suite ran. (9 ms total) +7: [==========] 20 tests from 1 test suite ran. (3 ms total) 7: [ PASSED ] 20 tests. - 7/81 Test #7: NbLibIntegrationTests .......................... Passed 0.03 sec + 7/81 Test #7: NbLibIntegrationTests .......................... Passed 0.02 sec test 8 Start 8: NbLibIntegratorTests @@ -7061,7 +7097,7 @@ 8: [----------] Global test environment tear-down 8: [==========] 1 test from 1 test suite ran. (0 ms total) 8: [ PASSED ] 1 test. - 8/81 Test #8: NbLibIntegratorTests ........................... Passed 0.02 sec + 8/81 Test #8: NbLibIntegratorTests ........................... Passed 0.01 sec test 9 Start 9: TestUtilsUnitTests @@ -7072,7 +7108,7 @@ 9: [----------] Global test environment set-up. 9: [----------] 10 tests from InteractiveTestHelperTest 9: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -9: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) +9: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (5 ms) 9: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 9: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 9: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput @@ -7091,7 +7127,7 @@ 9: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 9: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 9: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -9: [----------] 10 tests from InteractiveTestHelperTest (1 ms total) +9: [----------] 10 tests from InteractiveTestHelperTest (6 ms total) 9: 9: [----------] 34 tests from ReferenceDataTest 9: [ RUN ] ReferenceDataTest.HandlesSimpleData @@ -7139,7 +7175,7 @@ 9: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 9: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesEmptyStrings -9: [ OK ] ReferenceDataTest.HandlesEmptyStrings (4 ms) +9: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 9: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices @@ -7162,7 +7198,7 @@ 9: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 9: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -9: [----------] 34 tests from ReferenceDataTest (6 ms total) +9: [----------] 34 tests from ReferenceDataTest (2 ms total) 9: 9: [----------] 7 tests from FloatingPointDifferenceTest 9: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -7204,9 +7240,9 @@ 9: [----------] 4 tests from XvgTests (0 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 59 tests from 5 test suites ran. (8 ms total) +9: [==========] 59 tests from 5 test suites ran. (9 ms total) 9: [ PASSED ] 59 tests. - 9/81 Test #9: TestUtilsUnitTests ............................. Passed 0.04 sec + 9/81 Test #9: TestUtilsUnitTests ............................. Passed 0.02 sec test 10 Start 10: TestUtilsMpiUnitTests @@ -7217,13 +7253,13 @@ 10: [----------] Global test environment set-up. 10: [----------] 1 test from MpiSelfTest 10: [ RUN ] MpiSelfTest.Runs -10: [ OK ] MpiSelfTest.Runs (39 ms) -10: [----------] 1 test from MpiSelfTest (39 ms total) +10: [ OK ] MpiSelfTest.Runs (1 ms) +10: [----------] 1 test from MpiSelfTest (1 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 1 test from 1 test suite ran. (39 ms total) +10: [==========] 1 test from 1 test suite ran. (1 ms total) 10: [ PASSED ] 1 test. -10/81 Test #10: TestUtilsMpiUnitTests .......................... Passed 0.06 sec +10/81 Test #10: TestUtilsMpiUnitTests .......................... Passed 0.01 sec test 11 Start 11: UtilityUnitTests @@ -7831,10 +7867,10 @@ 11: [ RUN ] TreeValueTransformTest.ObjectFromString 11: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 11: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings -11: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (7 ms) +11: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 11: [ RUN ] TreeValueTransformTest.ScopedTransformRules -11: [ OK ] TreeValueTransformTest.ScopedTransformRules (3 ms) -11: [----------] 6 tests from TreeValueTransformTest (11 ms total) +11: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) +11: [----------] 6 tests from TreeValueTransformTest (0 ms total) 11: 11: [----------] 1 test from TreeValueTransformErrorTest 11: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -7868,16 +7904,16 @@ 11: [ RUN ] LoggerTest.LogsToStream 11: [ OK ] LoggerTest.LogsToStream (0 ms) 11: [ RUN ] LoggerTest.LogsToFile -11: [ OK ] LoggerTest.LogsToFile (6 ms) +11: [ OK ] LoggerTest.LogsToFile (0 ms) 11: [ RUN ] LoggerTest.LevelFilteringWorks -11: [ OK ] LoggerTest.LevelFilteringWorks (3 ms) +11: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 11: [ RUN ] LoggerTest.LogsToMultipleStreams -11: [ OK ] LoggerTest.LogsToMultipleStreams (3 ms) +11: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 11: [ RUN ] LoggerTest.LogsToMultipleFiles -11: [ OK ] LoggerTest.LogsToMultipleFiles (4 ms) +11: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 11: [ RUN ] LoggerTest.LogsToStreamAndFile 11: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -11: [----------] 7 tests from LoggerTest (19 ms total) +11: [----------] 7 tests from LoggerTest (0 ms total) 11: 11: [----------] 4 tests from MDModulesNotifierTest 11: [ RUN ] MDModulesNotifierTest.AddConsumer @@ -8032,7 +8068,7 @@ 11: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 11: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 11: [ RUN ] TextLineWrapperTest.WrapsCorrectly -11: [ OK ] TextLineWrapperTest.WrapsCorrectly (2 ms) +11: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) 11: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks 11: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 11: [ RUN ] TextLineWrapperTest.HandlesIndent @@ -8042,10 +8078,10 @@ 11: [ RUN ] TextLineWrapperTest.HandlesHangingIndent 11: [ OK ] TextLineWrapperTest.HandlesHangingIndent (0 ms) 11: [ RUN ] TextLineWrapperTest.HandlesContinuationCharacter -11: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (3 ms) +11: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 11: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 11: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) -11: [----------] 10 tests from TextLineWrapperTest (7 ms total) +11: [----------] 10 tests from TextLineWrapperTest (0 ms total) 11: 11: [----------] 3 tests from TemplateMPTest 11: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnum @@ -8060,16 +8096,16 @@ 11: [ RUN ] TextWriterTest.WritesLines 11: [ OK ] TextWriterTest.WritesLines (0 ms) 11: [ RUN ] TextWriterTest.WritesLinesInParts -11: [ OK ] TextWriterTest.WritesLinesInParts (3 ms) +11: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 11: [ RUN ] TextWriterTest.WritesWrappedLines 11: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) 11: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper 11: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 11: [ RUN ] TextWriterTest.TracksNewlines -11: [ OK ] TextWriterTest.TracksNewlines (3 ms) +11: [ OK ] TextWriterTest.TracksNewlines (0 ms) 11: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 11: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) -11: [----------] 6 tests from TextWriterTest (7 ms total) +11: [----------] 6 tests from TextWriterTest (0 ms total) 11: 11: [----------] 1 test from TypeTraitsTest 11: [ RUN ] TypeTraitsTest.IsIntegralConstant @@ -8147,28 +8183,28 @@ 11: 11: [----------] 11 tests from WithInputPaths/PathSearchTest 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 -11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 (1 ms) +11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 -11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 (5 ms) +11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 -11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 (3 ms) +11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 -11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 (3 ms) +11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 -11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (3 ms) -11: [----------] 11 tests from WithInputPaths/PathSearchTest (19 ms total) +11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) +11: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) 11: 11: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 11: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -8188,12 +8224,12 @@ 11: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 386 tests from 61 test suites ran. (75 ms total) +11: [==========] 386 tests from 61 test suites ran. (10 ms total) 11: [ PASSED ] 386 tests. 11: 11: YOU HAVE 1 DISABLED TEST 11: -11/81 Test #11: UtilityUnitTests ............................... Passed 0.11 sec +11/81 Test #11: UtilityUnitTests ............................... Passed 0.04 sec test 12 Start 12: UtilityMpiUnitTests @@ -8204,15 +8240,15 @@ 12: [----------] Global test environment set-up. 12: [----------] 2 tests from PhysicalNodeCommunicatorTest 12: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -12: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (26 ms) +12: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (2 ms) 12: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -12: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (35 ms) -12: [----------] 2 tests from PhysicalNodeCommunicatorTest (62 ms total) +12: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (4 ms) +12: [----------] 2 tests from PhysicalNodeCommunicatorTest (6 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 2 tests from 1 test suite ran. (63 ms total) +12: [==========] 2 tests from 1 test suite ran. (6 ms total) 12: [ PASSED ] 2 tests. -12/81 Test #12: UtilityMpiUnitTests ............................ Passed 0.09 sec +12/81 Test #12: UtilityMpiUnitTests ............................ Passed 0.02 sec test 13 Start 13: GmxlibTests @@ -8225,7 +8261,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (6 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 @@ -8235,15 +8271,15 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/5 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/5 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/6 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/6 (6 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/6 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/7 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/7 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/8 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/9 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/9 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/10 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/10 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/10 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/11 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/12 @@ -8251,15 +8287,15 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/13 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/14 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (6 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/16 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/17 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/18 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/19 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/19 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/20 @@ -8267,7 +8303,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/21 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/22 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (6 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/23 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/23 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/24 @@ -8279,7 +8315,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/27 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/28 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/28 (5 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/28 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/29 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/29 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/30 @@ -8291,7 +8327,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/33 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/33 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/34 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/34 (2 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/34 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/35 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/35 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/36 @@ -8299,7 +8335,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/37 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (6 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 @@ -8307,7 +8343,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/41 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/41 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/42 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/42 (7 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/42 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/43 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/43 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/44 @@ -8319,7 +8355,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/47 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/48 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (6 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/49 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/50 @@ -8331,7 +8367,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/53 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/54 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/54 (6 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/54 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/55 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/55 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/56 @@ -8366,12 +8402,12 @@ 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -13: [----------] 72 tests from NBInteraction/NonbondedFepTest (95 ms total) +13: [----------] 72 tests from NBInteraction/NonbondedFepTest (5 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 72 tests from 1 test suite ran. (95 ms total) +13: [==========] 72 tests from 1 test suite ran. (5 ms total) 13: [ PASSED ] 72 tests. -13/81 Test #13: GmxlibTests .................................... Passed 0.14 sec +13/81 Test #13: GmxlibTests .................................... Passed 0.02 sec test 14 Start 14: MdlibUnitTest @@ -8387,18 +8423,18 @@ 14: 14: [----------] 6 tests from CalcvirTest 14: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox -14: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (6 ms) +14: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew -14: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (3 ms) +14: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX -14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (3 ms) +14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (0 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY 14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY (0 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ -14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (3 ms) +14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ 14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) -14: [----------] 6 tests from CalcvirTest (18 ms total) +14: [----------] 6 tests from CalcvirTest (0 ms total) 14: 14: [----------] 2 tests from PrEbinTest 14: [ RUN ] PrEbinTest.HandlesAverages @@ -8480,8 +8516,8 @@ 14: 14: [----------] 1 test from UpdateGroupsCog 14: [ RUN ] UpdateGroupsCog.ComputesCogs -14: [ OK ] UpdateGroupsCog.ComputesCogs (4 ms) -14: [----------] 1 test from UpdateGroupsCog (4 ms total) +14: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) +14: [----------] 1 test from UpdateGroupsCog (0 ms total) 14: 14: [----------] 2 tests from WholeMoleculeTransform 14: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole @@ -8494,9 +8530,9 @@ 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (4 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (4 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 @@ -8510,16 +8546,16 @@ 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (6 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (3 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (30 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (4 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (7 ms) -14: [----------] 14 tests from WithParameters/ConstraintsTest (61 ms total) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (3 ms) +14: [----------] 14 tests from WithParameters/ConstraintsTest (9 ms total) 14: 14: [----------] 11 tests from WithParameters/EnergyOutputTest 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 @@ -8527,34 +8563,34 @@ 14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (5 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 14: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -14: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (25 ms) +14: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (9 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (7 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (7 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file 14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (5 ms) -14: [----------] 11 tests from WithParameters/EnergyOutputTest (68 ms total) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) +14: [----------] 11 tests from WithParameters/EnergyOutputTest (12 ms total) 14: 14: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 14: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -8691,7 +8727,7 @@ 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (6 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 @@ -8699,34 +8735,34 @@ 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (15 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (15 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (7 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (4 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (12 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (6 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (8 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (3 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (4 ms) -14: [----------] 16 tests from WithParameters/LeapFrogTest (87 ms total) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) +14: [----------] 16 tests from WithParameters/LeapFrogTest (10 ms total) 14: 14: [----------] 13 tests from WithParameters/SettleTest 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (6 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 @@ -8748,13 +8784,13 @@ 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) -14: [----------] 13 tests from WithParameters/SettleTest (11 ms total) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) +14: [----------] 13 tests from WithParameters/SettleTest (3 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 155 tests from 17 test suites ran. (254 ms total) +14: [==========] 155 tests from 17 test suites ran. (38 ms total) 14: [ PASSED ] 155 tests. -14/81 Test #14: MdlibUnitTest .................................. Passed 0.31 sec +14/81 Test #14: MdlibUnitTest .................................. Passed 0.06 sec test 15 Start 15: AwhTest @@ -8784,8 +8820,8 @@ 15: 15: [----------] 1 test from BiasSharingTest 15: [ RUN ] BiasSharingTest.SharingWorks -15: [ OK ] BiasSharingTest.SharingWorks (109 ms) -15: [----------] 1 test from BiasSharingTest (109 ms total) +15: [ OK ] BiasSharingTest.SharingWorks (11 ms) +15: [----------] 1 test from BiasSharingTest (11 ms total) 15: 15: [----------] 1 test from BiasFepLambdaStateTest 15: [ RUN ] BiasFepLambdaStateTest.DetectsCovering @@ -8794,9 +8830,9 @@ 15: 15: [----------] 8 tests from WithParameters/BiasTest 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/0 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (3 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/1 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (3 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/2 15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/2 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/3 @@ -8804,35 +8840,35 @@ 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/4 15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/4 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/5 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/5 (6 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/5 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/6 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (1 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/7 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/7 (10 ms) -15: [----------] 8 tests from WithParameters/BiasTest (26 ms total) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/7 (0 ms) +15: [----------] 8 tests from WithParameters/BiasTest (1 ms total) 15: 15: [----------] 2 tests from WithParameters/BiasStateTest 15: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 15: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 15: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 -15: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (1 ms) -15: [----------] 2 tests from WithParameters/BiasStateTest (1 ms total) +15: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) +15: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) 15: 15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (9 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (11 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (2 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (7 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (2 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (7 ms) -15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (37 ms total) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (2 ms) +15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (12 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 21 tests from 8 test suites ran. (178 ms total) +15: [==========] 21 tests from 8 test suites ran. (28 ms total) 15: [ PASSED ] 21 tests. -15/81 Test #15: AwhTest ........................................ Passed 0.22 sec +15/81 Test #15: AwhTest ........................................ Passed 0.04 sec test 16 Start 16: DensityFittingAppliedForcesUnitTest @@ -8846,7 +8882,7 @@ 16: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 16: [ RUN ] DensityFittingTest.SingleAtom 16: [ OK ] DensityFittingTest.SingleAtom (0 ms) -16: [----------] 2 tests from DensityFittingTest (1 ms total) +16: [----------] 2 tests from DensityFittingTest (0 ms total) 16: 16: [----------] 7 tests from DensityFittingAmplitudeLookupTest 16: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -8890,9 +8926,9 @@ 16: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 18 tests from 4 test suites ran. (2 ms total) +16: [==========] 18 tests from 4 test suites ran. (1 ms total) 16: [ PASSED ] 18 tests. -16/81 Test #16: DensityFittingAppliedForcesUnitTest ............ Passed 0.03 sec +16/81 Test #16: DensityFittingAppliedForcesUnitTest ............ Passed 0.01 sec test 17 Start 17: QMMMAppliedForcesUnitTest @@ -8907,8 +8943,8 @@ 17: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBENoLink 17: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) 17: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink -17: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (2 ms) -17: [----------] 3 tests from QMMMInputGeneratorTest (3 ms total) +17: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) +17: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) 17: 17: [----------] 7 tests from QMMMTopologyPreprocessorTest 17: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -8936,7 +8972,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -17: Setting the LD random seed to -138611457 +17: Setting the LD random seed to -1567097441 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -8947,7 +8983,7 @@ 17: There are: 4 Water residues 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (12 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (2 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -8971,7 +9007,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -17: Setting the LD random seed to -775956490 +17: Setting the LD random seed to 1601589239 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -8982,7 +9018,7 @@ 17: There are: 4 Water residues 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -9006,7 +9042,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -17: Setting the LD random seed to -1635791949 +17: Setting the LD random seed to -1074029083 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -9041,7 +9077,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -17: Setting the LD random seed to -1611661319 +17: Setting the LD random seed to -67108970 17: 17: Generated 2145 of the 2145 non-bonded parameter combinations 17: @@ -9061,7 +9097,7 @@ 17: Note that mdrun will redetermine rlist based on the actual pair-list setup 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (35 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (6 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -9096,7 +9132,7 @@ 17: There were 5 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -17: Setting the LD random seed to -6292522 +17: Setting the LD random seed to -137937050 17: 17: Generated 2145 of the 2145 non-bonded parameter combinations 17: @@ -9118,7 +9154,7 @@ 17: Note that mdrun will redetermine rlist based on the actual pair-list setup 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (9 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (7 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -9141,7 +9177,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -17: Setting the LD random seed to -50487348 +17: Setting the LD random seed to -279447114 17: 17: Generated 3 of the 6 non-bonded parameter combinations 17: @@ -9153,8 +9189,8 @@ 17: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (13 ms) -17: [----------] 7 tests from QMMMTopologyPreprocessorTest (76 ms total) +17: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms) +17: [----------] 7 tests from QMMMTopologyPreprocessorTest (23 ms total) 17: 17: [----------] 9 tests from QMMMOptionsTest 17: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -9188,9 +9224,9 @@ 17: [----------] 1 test from QMMMTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 21 tests from 5 test suites ran. (81 ms total) +17: [==========] 21 tests from 5 test suites ran. (24 ms total) 17: [ PASSED ] 21 tests. -17/81 Test #17: QMMMAppliedForcesUnitTest ...................... Passed 0.12 sec +17/81 Test #17: QMMMAppliedForcesUnitTest ...................... Passed 0.04 sec test 18 Start 18: AppliedForcesUnitTest @@ -9211,7 +9247,7 @@ 18: [----------] Global test environment tear-down 18: [==========] 3 tests from 1 test suite ran. (0 ms total) 18: [ PASSED ] 3 tests. -18/81 Test #18: AppliedForcesUnitTest .......................... Passed 0.04 sec +18/81 Test #18: AppliedForcesUnitTest .......................... Passed 0.01 sec test 19 Start 19: ListedForcesTest @@ -9222,108 +9258,108 @@ 19: [----------] Global test environment set-up. 19: [----------] 24 tests from Bond/ListedForcesTest 19: [ RUN ] Bond/ListedForcesTest.Ifunc/0 -19: [ OK ] Bond/ListedForcesTest.Ifunc/0 (5 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/1 19: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/2 -19: [ OK ] Bond/ListedForcesTest.Ifunc/2 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/3 -19: [ OK ] Bond/ListedForcesTest.Ifunc/3 (4 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/4 -19: [ OK ] Bond/ListedForcesTest.Ifunc/4 (4 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/5 19: [ OK ] Bond/ListedForcesTest.Ifunc/5 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/6 -19: [ OK ] Bond/ListedForcesTest.Ifunc/6 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/6 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/7 -19: [ OK ] Bond/ListedForcesTest.Ifunc/7 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/8 -19: [ OK ] Bond/ListedForcesTest.Ifunc/8 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/9 19: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/10 -19: [ OK ] Bond/ListedForcesTest.Ifunc/10 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/11 -19: [ OK ] Bond/ListedForcesTest.Ifunc/11 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/12 -19: [ OK ] Bond/ListedForcesTest.Ifunc/12 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/13 -19: [ OK ] Bond/ListedForcesTest.Ifunc/13 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/13 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/14 -19: [ OK ] Bond/ListedForcesTest.Ifunc/14 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/14 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/15 -19: [ OK ] Bond/ListedForcesTest.Ifunc/15 (4 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/16 19: [ OK ] Bond/ListedForcesTest.Ifunc/16 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/17 19: [ OK ] Bond/ListedForcesTest.Ifunc/17 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/18 -19: [ OK ] Bond/ListedForcesTest.Ifunc/18 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/19 -19: [ OK ] Bond/ListedForcesTest.Ifunc/19 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/19 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/20 -19: [ OK ] Bond/ListedForcesTest.Ifunc/20 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/21 -19: [ OK ] Bond/ListedForcesTest.Ifunc/21 (3 ms) +19: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/22 19: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/23 -19: [ OK ] Bond/ListedForcesTest.Ifunc/23 (3 ms) -19: [----------] 24 tests from Bond/ListedForcesTest (73 ms total) +19: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) +19: [----------] 24 tests from Bond/ListedForcesTest (2 ms total) 19: 19: [----------] 33 tests from Angle/ListedForcesTest 19: [ RUN ] Angle/ListedForcesTest.Ifunc/0 -19: [ OK ] Angle/ListedForcesTest.Ifunc/0 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/1 -19: [ OK ] Angle/ListedForcesTest.Ifunc/1 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/2 19: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/3 -19: [ OK ] Angle/ListedForcesTest.Ifunc/3 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/4 -19: [ OK ] Angle/ListedForcesTest.Ifunc/4 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/5 -19: [ OK ] Angle/ListedForcesTest.Ifunc/5 (7 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/6 -19: [ OK ] Angle/ListedForcesTest.Ifunc/6 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/7 -19: [ OK ] Angle/ListedForcesTest.Ifunc/7 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/8 -19: [ OK ] Angle/ListedForcesTest.Ifunc/8 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/9 -19: [ OK ] Angle/ListedForcesTest.Ifunc/9 (4 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/10 19: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/11 -19: [ OK ] Angle/ListedForcesTest.Ifunc/11 (7 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/12 19: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/13 -19: [ OK ] Angle/ListedForcesTest.Ifunc/13 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/13 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/14 19: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/15 19: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/16 -19: [ OK ] Angle/ListedForcesTest.Ifunc/16 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/17 -19: [ OK ] Angle/ListedForcesTest.Ifunc/17 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/18 19: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/19 -19: [ OK ] Angle/ListedForcesTest.Ifunc/19 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/20 -19: [ OK ] Angle/ListedForcesTest.Ifunc/20 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/20 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/21 -19: [ OK ] Angle/ListedForcesTest.Ifunc/21 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/22 19: [ OK ] Angle/ListedForcesTest.Ifunc/22 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/23 19: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/24 -19: [ OK ] Angle/ListedForcesTest.Ifunc/24 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/25 -19: [ OK ] Angle/ListedForcesTest.Ifunc/25 (3 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/26 19: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/27 @@ -9333,28 +9369,28 @@ 19: [ RUN ] Angle/ListedForcesTest.Ifunc/29 19: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/30 -19: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/30 (2 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/31 19: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/32 -19: [ OK ] Angle/ListedForcesTest.Ifunc/32 (3 ms) -19: [----------] 33 tests from Angle/ListedForcesTest (84 ms total) +19: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) +19: [----------] 33 tests from Angle/ListedForcesTest (5 ms total) 19: 19: [----------] 18 tests from Dihedral/ListedForcesTest 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 -19: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (3 ms) +19: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 -19: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (3 ms) +19: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 -19: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (3 ms) +19: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 -19: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (3 ms) +19: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 @@ -9374,26 +9410,26 @@ 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 -19: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (2 ms) +19: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -19: [----------] 18 tests from Dihedral/ListedForcesTest (20 ms total) +19: [----------] 18 tests from Dihedral/ListedForcesTest (1 ms total) 19: 19: [----------] 12 tests from Polarize/ListedForcesTest 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 19: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 -19: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (3 ms) +19: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 19: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 -19: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (3 ms) +19: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 -19: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (3 ms) +19: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 -19: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (3 ms) +19: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 -19: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (4 ms) +19: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 19: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 @@ -9403,20 +9439,20 @@ 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 19: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 -19: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (7 ms) -19: [----------] 12 tests from Polarize/ListedForcesTest (27 ms total) +19: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) +19: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total) 19: 19: [----------] 18 tests from Restraints/ListedForcesTest 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 -19: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (4 ms) +19: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 19: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 19: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 -19: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (3 ms) +19: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 -19: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (3 ms) +19: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 19: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 @@ -9440,10 +9476,10 @@ 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 19: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 -19: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (2 ms) +19: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 19: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -19: [----------] 18 tests from Restraints/ListedForcesTest (16 ms total) +19: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total) 19: 19: [----------] 3 tests from BondZeroLength/ListedForcesTest 19: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -9465,7 +9501,7 @@ 19: 19: [----------] 12 tests from 14Interaction/ListedForcesPairsTest 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/0 -19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (6 ms) +19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 @@ -9475,7 +9511,7 @@ 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/4 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/4 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/5 -19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (7 ms) +19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/6 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/7 @@ -9483,12 +9519,12 @@ 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/8 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/9 -19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (3 ms) +19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/10 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 -19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (3 ms) -19: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (22 ms total) +19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) +19: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) 19: 19: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 19: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -9512,9 +9548,9 @@ 19: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 132 tests from 9 test suites ran. (246 ms total) +19: [==========] 132 tests from 9 test suites ran. (13 ms total) 19: [ PASSED ] 132 tests. -19/81 Test #19: ListedForcesTest ............................... Passed 0.30 sec +19/81 Test #19: ListedForcesTest ............................... Passed 0.03 sec test 20 Start 20: NbnxmTests @@ -9565,7 +9601,7 @@ 20: [----------] Global test environment tear-down 20: [==========] 18 tests from 1 test suite ran. (0 ms total) 20: [ PASSED ] 18 tests. -20/81 Test #20: NbnxmTests ..................................... Passed 0.02 sec +20/81 Test #20: NbnxmTests ..................................... Passed 0.01 sec test 21 Start 21: CommandLineUnitTests @@ -9578,10 +9614,10 @@ 21: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp 21: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) 21: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic -21: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (6 ms) +21: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 21: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -21: [ OK ] CommandLineHelpModuleTest.ExportsHelp (4 ms) -21: [----------] 3 tests from CommandLineHelpModuleTest (11 ms total) +21: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) +21: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 21: 21: [----------] 7 tests from CommandLineHelpWriterTest 21: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -9598,7 +9634,7 @@ 21: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 21: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 21: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -21: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) +21: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 21: 21: [----------] 6 tests from CommandLineModuleManagerTest 21: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -9713,12 +9749,12 @@ 21: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 21: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 21: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -21: [----------] 22 tests from ParseCommonArgsTest (0 ms total) +21: [----------] 22 tests from ParseCommonArgsTest (1 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 60 tests from 7 test suites ran. (14 ms total) +21: [==========] 60 tests from 7 test suites ran. (6 ms total) 21: [ PASSED ] 60 tests. -21/81 Test #21: CommandLineUnitTests ........................... Passed 0.04 sec +21/81 Test #21: CommandLineUnitTests ........................... Passed 0.02 sec test 22 Start 22: DomDecTests @@ -9754,7 +9790,7 @@ 22: [----------] Global test environment tear-down 22: [==========] 9 tests from 2 test suites ran. (0 ms total) 22: [ PASSED ] 9 tests. -22/81 Test #22: DomDecTests .................................... Passed 0.05 sec +22/81 Test #22: DomDecTests .................................... Passed 0.01 sec test 23 Start 23: DomDecMpiTests @@ -9765,19 +9801,19 @@ 23: [----------] Global test environment set-up. 23: [----------] 4 tests from HaloExchangeTest 23: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (40 ms) +23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (1 ms) 23: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (39 ms) +23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 23: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (39 ms) +23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 23: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (55 ms) -23: [----------] 4 tests from HaloExchangeTest (176 ms total) +23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) +23: [----------] 4 tests from HaloExchangeTest (3 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 4 tests from 1 test suite ran. (176 ms total) +23: [==========] 4 tests from 1 test suite ran. (3 ms total) 23: [ PASSED ] 4 tests. -23/81 Test #23: DomDecMpiTests ................................. Passed 0.24 sec +23/81 Test #23: DomDecMpiTests ................................. Passed 0.03 sec test 24 Start 24: EwaldUnitTests @@ -9803,41 +9839,41 @@ 24: 24: [----------] 108 tests from Pme_SplineAndSpreadTest 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (222 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (7 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (4 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (19 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -9845,19 +9881,19 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (4 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (23 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (4 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread @@ -9869,156 +9905,156 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (19 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (12 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (15 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (23 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (5 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (7 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (11 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (19 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (6 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (7 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (5 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (4 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (18 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (9 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (7 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (26 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (10 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (7 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (19 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (4 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (11 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (11 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (19 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (11 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -24: [----------] 108 tests from Pme_SplineAndSpreadTest (647 ms total) +24: [----------] 108 tests from Pme_SplineAndSpreadTest (92 ms total) 24: 24: [----------] 64 tests from Pme_SolveTest 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -10066,7 +10102,7 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (9 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ @@ -10130,7 +10166,7 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (1 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ @@ -10178,7 +10214,7 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (1 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -10210,7 +10246,7 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (9 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -10277,7 +10313,7 @@ 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) -24: [----------] 64 tests from Pme_SolveTest (30 ms total) +24: [----------] 64 tests from Pme_SolveTest (7 ms total) 24: 24: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ @@ -10341,7 +10377,7 @@ 24: 24: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ -24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (5 ms) +24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ @@ -10405,10 +10441,10 @@ 24: 24: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ -24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (2 ms) +24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) -24: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (12 ms total) +24: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (2 ms total) 24: 24: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ @@ -10472,7 +10508,7 @@ 24: 24: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ -24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (5 ms) +24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ @@ -10504,7 +10540,7 @@ 24: 24: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ -24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (1 ms) +24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ @@ -10536,10 +10572,10 @@ 24: 24: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ -24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (5 ms) +24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) -24: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (16 ms total) +24: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (3 ms total) 24: 24: [----------] 64 tests from PmeDiffEps_SolveTest 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -10603,7 +10639,7 @@ 24: 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (6 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -10798,7 +10834,7 @@ 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) -24: [----------] 64 tests from PmeDiffEps_SolveTest (14 ms total) +24: [----------] 64 tests from PmeDiffEps_SolveTest (6 ms total) 24: 24: [----------] 72 tests from Pme_GatherTest 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -10806,7 +10842,7 @@ 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (13 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms @@ -10816,7 +10852,7 @@ 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (6 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom @@ -10834,7 +10870,7 @@ 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (6 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom @@ -10864,7 +10900,7 @@ 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (5 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom @@ -10900,7 +10936,7 @@ 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (5 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom @@ -10945,7 +10981,7 @@ 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -24: [----------] 72 tests from Pme_GatherTest (49 ms total) +24: [----------] 72 tests from Pme_GatherTest (8 ms total) 24: 24: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -10955,7 +10991,7 @@ 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (0 ms) +24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 24: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) @@ -10966,7 +11002,7 @@ 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (8 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 @@ -10984,7 +11020,7 @@ 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (8 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 @@ -10994,7 +11030,7 @@ 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (8 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 @@ -11006,13 +11042,13 @@ 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (5 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (44 ms total) +24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (15 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 407 tests from 9 test suites ran. (816 ms total) +24: [==========] 407 tests from 9 test suites ran. (137 ms total) 24: [ PASSED ] 311 tests. 24: [ SKIPPED ] 96 tests, listed below: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -11111,7 +11147,7 @@ 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -24/81 Test #24: EwaldUnitTests ................................. Passed 0.90 sec +24/81 Test #24: EwaldUnitTests ................................. Passed 0.19 sec test 25 Start 25: FFTUnitTests @@ -11122,15 +11158,15 @@ 25: [----------] Global test environment set-up. 25: [----------] 2 tests from ManyFFTTest 25: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -25: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (9 ms) +25: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (5 ms) 25: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -25: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (13 ms) -25: [----------] 2 tests from ManyFFTTest (22 ms total) +25: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (6 ms) +25: [----------] 2 tests from ManyFFTTest (13 ms total) 25: 25: [----------] 1 test from FFTTest 25: [ RUN ] FFTTest.Real2DLength18_15Test -25: [ OK ] FFTTest.Real2DLength18_15Test (1 ms) -25: [----------] 1 test from FFTTest (1 ms total) +25: [ OK ] FFTTest.Real2DLength18_15Test (2 ms) +25: [----------] 1 test from FFTTest (2 ms total) 25: 25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -11140,32 +11176,32 @@ 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (5 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (7 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (3 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (1 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (3 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (2 ms) -25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (24 ms total) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (4 ms) +25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (14 ms total) 25: 25: [----------] 2 tests from Works/ParameterizedFFTTest3D 25: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 25: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (10 ms) -25: [----------] 2 tests from Works/ParameterizedFFTTest3D (11 ms total) +25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) +25: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 15 tests from 4 test suites ran. (60 ms total) +25: [==========] 15 tests from 4 test suites ran. (32 ms total) 25: [ PASSED ] 15 tests. -25/81 Test #25: FFTUnitTests ................................... Passed 0.10 sec +25/81 Test #25: FFTUnitTests ................................... Passed 0.07 sec test 26 Start 26: GpuUtilsUnitTests @@ -11369,9 +11405,9 @@ 26: [----------] 4 tests from AllocatorTest/3 (0 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 64 tests from 22 test suites ran. (0 ms total) +26: [==========] 64 tests from 22 test suites ran. (1 ms total) 26: [ PASSED ] 64 tests. -26/81 Test #26: GpuUtilsUnitTests .............................. Passed 0.06 sec +26/81 Test #26: GpuUtilsUnitTests .............................. Passed 0.04 sec test 27 Start 27: HardwareUnitTests @@ -11387,14 +11423,14 @@ 27: 27: [----------] 4 tests from HardwareTopologyTest 27: [ RUN ] HardwareTopologyTest.Execute -27: [ OK ] HardwareTopologyTest.Execute (15 ms) +27: [ OK ] HardwareTopologyTest.Execute (14 ms) 27: [ RUN ] HardwareTopologyTest.HwlocExecute -27: [ OK ] HardwareTopologyTest.HwlocExecute (14 ms) +27: [ OK ] HardwareTopologyTest.HwlocExecute (11 ms) 27: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -27: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (15 ms) +27: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (10 ms) 27: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -27: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (15 ms) -27: [----------] 4 tests from HardwareTopologyTest (60 ms total) +27: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (9 ms) +27: [----------] 4 tests from HardwareTopologyTest (45 ms total) 27: 27: [----------] 1 test from DevicesManagerTest 27: [ RUN ] DevicesManagerTest.Serialization @@ -11403,7 +11439,7 @@ 27: 27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (42 ms) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -11411,12 +11447,12 @@ 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (6 ms) -27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (51 ms total) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) +27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) 27: 27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (11 ms) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -11425,34 +11461,34 @@ 27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (13 ms total) +27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) 27: 27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 27: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 27: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (20 ms) -27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (21 ms total) +27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 27: 27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 27: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (47 ms) -27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (48 ms total) +27: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 27: 27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 27: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (95 ms) -27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (95 ms total) +27: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 27: 27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 27: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (123 ms) -27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (124 ms total) +27: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 21 tests from 9 test suites ran. (415 ms total) +27: [==========] 21 tests from 9 test suites ran. (59 ms total) 27: [ PASSED ] 21 tests. -27/81 Test #27: HardwareUnitTests .............................. Passed 0.45 sec +27/81 Test #27: HardwareUnitTests .............................. Passed 0.08 sec test 28 Start 28: MathUnitTests @@ -11542,16 +11578,16 @@ 28: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 28: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 28: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect -28: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (4 ms) +28: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -28: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (25 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (15 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -28: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (24 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (15 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) -28: [----------] 12 tests from DensitySimilarityTest (55 ms total) +28: [----------] 12 tests from DensitySimilarityTest (33 ms total) 28: 28: [----------] 6 tests from StructureSimilarityTest 28: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -11589,17 +11625,17 @@ 28: 28: [----------] 21 tests from FunctionTest 28: [ RUN ] FunctionTest.StaticLog2 -28: [ OK ] FunctionTest.StaticLog2 (8 ms) +28: [ OK ] FunctionTest.StaticLog2 (0 ms) 28: [ RUN ] FunctionTest.Log2I32Bit 28: [ OK ] FunctionTest.Log2I32Bit (0 ms) 28: [ RUN ] FunctionTest.Log2I64Bit -28: [ OK ] FunctionTest.Log2I64Bit (3 ms) +28: [ OK ] FunctionTest.Log2I64Bit (0 ms) 28: [ RUN ] FunctionTest.GreatestCommonDivisor 28: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 28: [ RUN ] FunctionTest.InvsqrtFloat 28: [ OK ] FunctionTest.InvsqrtFloat (0 ms) 28: [ RUN ] FunctionTest.InvsqrtDouble -28: [ OK ] FunctionTest.InvsqrtDouble (3 ms) +28: [ OK ] FunctionTest.InvsqrtDouble (0 ms) 28: [ RUN ] FunctionTest.InvsqrtInteger 28: [ OK ] FunctionTest.InvsqrtInteger (0 ms) 28: [ RUN ] FunctionTest.InvcbrtFloat @@ -11607,7 +11643,7 @@ 28: [ RUN ] FunctionTest.InvcbrtDouble 28: [ OK ] FunctionTest.InvcbrtDouble (0 ms) 28: [ RUN ] FunctionTest.InvcbrtInteger -28: [ OK ] FunctionTest.InvcbrtInteger (7 ms) +28: [ OK ] FunctionTest.InvcbrtInteger (0 ms) 28: [ RUN ] FunctionTest.SixthrootFloat 28: [ OK ] FunctionTest.SixthrootFloat (0 ms) 28: [ RUN ] FunctionTest.SixthrootDouble @@ -11615,7 +11651,7 @@ 28: [ RUN ] FunctionTest.SixthrootInteger 28: [ OK ] FunctionTest.SixthrootInteger (0 ms) 28: [ RUN ] FunctionTest.InvsixthrootFloat -28: [ OK ] FunctionTest.InvsixthrootFloat (7 ms) +28: [ OK ] FunctionTest.InvsixthrootFloat (0 ms) 28: [ RUN ] FunctionTest.InvsixthrootDouble 28: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) 28: [ RUN ] FunctionTest.InvsixthrootInteger @@ -11630,7 +11666,7 @@ 28: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 28: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 28: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -28: [----------] 21 tests from FunctionTest (33 ms total) +28: [----------] 21 tests from FunctionTest (1 ms total) 28: 28: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char 28: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -11841,10 +11877,10 @@ 28: 28: [----------] 2 tests from NelderMead 28: [ RUN ] NelderMead.Optimizes2DFunctionCorrectly -28: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (21 ms) +28: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (14 ms) 28: [ RUN ] NelderMead.Optimizes3DFunctorCorrectly 28: [ OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms) -28: [----------] 2 tests from NelderMead (26 ms total) +28: [----------] 2 tests from NelderMead (14 ms total) 28: 28: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator 28: [ RUN ] PaddedVectorTest/0.DefaultConstructorWorks @@ -12178,9 +12214,9 @@ 28: [----------] 39 tests from RVecTest (0 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 301 tests from 38 test suites ran. (122 ms total) +28: [==========] 301 tests from 38 test suites ran. (51 ms total) 28: [ PASSED ] 301 tests. -28/81 Test #28: MathUnitTests .................................. Passed 0.15 sec +28/81 Test #28: MathUnitTests .................................. Passed 0.07 sec test 29 Start 29: MdrunUtilityUnitTests @@ -12218,20 +12254,20 @@ 29: NOTE: Affinity setting failed. 29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 29: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (18 ms) +29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 29: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced -29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (7 ms) +29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 29: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads -29: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (4 ms) +29: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 29: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 29: NOTE: Affinity setting for 1/2 threads failed. -29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (7 ms) -29: [----------] 17 tests from ThreadAffinityTest (40 ms total) +29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) +29: [----------] 17 tests from ThreadAffinityTest (5 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 17 tests from 1 test suite ran. (40 ms total) +29: [==========] 17 tests from 1 test suite ran. (5 ms total) 29: [ PASSED ] 17 tests. -29/81 Test #29: MdrunUtilityUnitTests .......................... Passed 0.08 sec +29/81 Test #29: MdrunUtilityUnitTests .......................... Passed 0.02 sec test 30 Start 30: MdrunUtilityMpiUnitTests @@ -12242,40 +12278,40 @@ 30: [----------] Global test environment set-up. 30: [----------] 6 tests from ThreadAffinityMultiRankTest 30: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -30: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (63 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (3 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -30: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (159 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (2 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -30: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (91 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -30: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (55 ms) +30: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (127 ms) +30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (1 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (123 ms) -30: [----------] 6 tests from ThreadAffinityMultiRankTest (624 ms total) +30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) +30: [----------] 6 tests from ThreadAffinityMultiRankTest (10 ms total) 30: 30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly (119 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly (1 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly (119 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly (0 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (91 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (1 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (91 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (1 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (107 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (0 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (79 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (1 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (67 ms) -30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (680 ms total) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (0 ms) +30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (8 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 13 tests from 2 test suites ran. (1310 ms total) +30: [==========] 13 tests from 2 test suites ran. (19 ms total) 30: [ PASSED ] 13 tests. -30/81 Test #30: MdrunUtilityMpiUnitTests ....................... Passed 1.34 sec +30/81 Test #30: MdrunUtilityMpiUnitTests ....................... Passed 0.04 sec test 31 Start 31: MDSpanTests @@ -12372,7 +12408,7 @@ 31: [----------] Global test environment tear-down 31: [==========] 32 tests from 7 test suites ran. (0 ms total) 31: [ PASSED ] 32 tests. -31/81 Test #31: MDSpanTests .................................... Passed 0.04 sec +31/81 Test #31: MDSpanTests .................................... Passed 0.01 sec test 32 Start 32: MdtypesUnitTest @@ -12394,10 +12430,10 @@ 32: 32: [----------] 2 tests from CheckpointDataTest 32: [ RUN ] CheckpointDataTest.SingleDataTest -32: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) +32: [ OK ] CheckpointDataTest.SingleDataTest (1 ms) 32: [ RUN ] CheckpointDataTest.MultiDataTest 32: [ OK ] CheckpointDataTest.MultiDataTest (6 ms) -32: [----------] 2 tests from CheckpointDataTest (6 ms total) +32: [----------] 2 tests from CheckpointDataTest (8 ms total) 32: 32: [----------] 7 tests from ForceBuffers 32: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -12550,7 +12586,7 @@ 32: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 32: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 32: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -32: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) +32: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (4 ms total) 32: 32: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 32: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -12586,9 +12622,9 @@ 32: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 93 tests from 6 test suites ran. (8 ms total) +32: [==========] 93 tests from 6 test suites ran. (13 ms total) 32: [ PASSED ] 93 tests. -32/81 Test #32: MdtypesUnitTest ................................ Passed 0.05 sec +32/81 Test #32: MdtypesUnitTest ................................ Passed 0.04 sec test 33 Start 33: OnlineHelpUnitTests @@ -12599,18 +12635,18 @@ 33: [----------] Global test environment set-up. 33: [----------] 6 tests from TextTableFormatterTest 33: [ RUN ] TextTableFormatterTest.HandlesBasicCase -33: [ OK ] TextTableFormatterTest.HandlesBasicCase (7 ms) +33: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) 33: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles -33: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (3 ms) +33: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 33: [ RUN ] TextTableFormatterTest.HandlesIndentation -33: [ OK ] TextTableFormatterTest.HandlesIndentation (3 ms) +33: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 33: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines -33: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (3 ms) +33: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) 33: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding -33: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (3 ms) +33: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 33: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns -33: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (4 ms) -33: [----------] 6 tests from TextTableFormatterTest (27 ms total) +33: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) +33: [----------] 6 tests from TextTableFormatterTest (0 ms total) 33: 33: [----------] 3 tests from HelpManagerTest 33: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -12630,19 +12666,19 @@ 33: 33: [----------] 11 tests from HelpWriterContextTest 33: [ RUN ] HelpWriterContextTest.FormatsParagraphs -33: [ OK ] HelpWriterContextTest.FormatsParagraphs (6 ms) +33: [ OK ] HelpWriterContextTest.FormatsParagraphs (0 ms) 33: [ RUN ] HelpWriterContextTest.FormatsRstStyleParagraphs -33: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (3 ms) +33: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (0 ms) 33: [ RUN ] HelpWriterContextTest.CleansUpExtraWhitespace -33: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (3 ms) +33: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (0 ms) 33: [ RUN ] HelpWriterContextTest.FormatsLiteralText -33: [ OK ] HelpWriterContextTest.FormatsLiteralText (3 ms) +33: [ OK ] HelpWriterContextTest.FormatsLiteralText (0 ms) 33: [ RUN ] HelpWriterContextTest.FormatsLiteralTextAtBeginning -33: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (3 ms) +33: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (0 ms) 33: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation 33: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) 33: [ RUN ] HelpWriterContextTest.FormatsBulletList -33: [ OK ] HelpWriterContextTest.FormatsBulletList (3 ms) +33: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) 33: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList 33: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) 33: [ RUN ] HelpWriterContextTest.FormatsSimpleTable @@ -12651,12 +12687,12 @@ 33: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 33: [ RUN ] HelpWriterContextTest.FormatsTitles 33: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -33: [----------] 11 tests from HelpWriterContextTest (27 ms total) +33: [----------] 11 tests from HelpWriterContextTest (1 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 22 tests from 4 test suites ran. (55 ms total) +33: [==========] 22 tests from 4 test suites ran. (3 ms total) 33: [ PASSED ] 22 tests. -33/81 Test #33: OnlineHelpUnitTests ............................ Passed 0.08 sec +33/81 Test #33: OnlineHelpUnitTests ............................ Passed 0.02 sec test 34 Start 34: OptionsUnitTests @@ -12676,7 +12712,7 @@ 34: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) 34: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 34: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) -34: [----------] 5 tests from AbstractOptionStorageTest (0 ms total) +34: [----------] 5 tests from AbstractOptionStorageTest (1 ms total) 34: 34: [----------] 10 tests from FileNameOptionTest 34: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension @@ -12732,7 +12768,7 @@ 34: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile (0 ms) 34: [ RUN ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking 34: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) -34: [----------] 15 tests from FileNameOptionManagerTest (0 ms total) +34: [----------] 15 tests from FileNameOptionManagerTest (1 ms total) 34: 34: [----------] 1 test from OptionsTest 34: [ RUN ] OptionsTest.FailsOnNonsafeStorage @@ -12913,20 +12949,20 @@ 34: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues 34: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) 34: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues -34: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (7 ms) +34: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 34: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues -34: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (4 ms) +34: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) 34: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues 34: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) 34: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues 34: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 34: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 34: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) -34: [----------] 6 tests from TreeValueSupportAdjustTest (12 ms total) +34: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) 34: 34: [----------] 7 tests from TreeValueSupportTest 34: [ RUN ] TreeValueSupportTest.SupportsBooleanOption -34: [ OK ] TreeValueSupportTest.SupportsBooleanOption (3 ms) +34: [ OK ] TreeValueSupportTest.SupportsBooleanOption (0 ms) 34: [ RUN ] TreeValueSupportTest.SupportsIntegerOption 34: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 34: [ RUN ] TreeValueSupportTest.SupportsInt64Option @@ -12939,12 +12975,12 @@ 34: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 34: [ RUN ] TreeValueSupportTest.SupportsEnumOption 34: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -34: [----------] 7 tests from TreeValueSupportTest (3 ms total) +34: [----------] 7 tests from TreeValueSupportTest (0 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 111 tests from 18 test suites ran. (22 ms total) +34: [==========] 111 tests from 18 test suites ran. (6 ms total) 34: [ PASSED ] 111 tests. -34/81 Test #34: OptionsUnitTests ............................... Passed 0.05 sec +34/81 Test #34: OptionsUnitTests ............................... Passed 0.03 sec test 35 Start 35: PbcutilUnitTest @@ -12981,9 +13017,9 @@ 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 -35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (2 ms) +35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 -35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (3 ms) +35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 @@ -12993,7 +13029,7 @@ 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 -35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (3 ms) +35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 @@ -13005,7 +13041,7 @@ 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 -35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (3 ms) +35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 @@ -13031,13 +13067,13 @@ 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 -35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (2 ms) -35: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (18 ms total) +35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) +35: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (7 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 33 tests from 5 test suites ran. (19 ms total) +35: [==========] 33 tests from 5 test suites ran. (8 ms total) 35: [ PASSED ] 33 tests. -35/81 Test #35: PbcutilUnitTest ................................ Passed 0.05 sec +35/81 Test #35: PbcutilUnitTest ................................ Passed 0.03 sec test 36 Start 36: RandomUnitTests @@ -13070,14 +13106,14 @@ 36: 36: [----------] 4 tests from NormalDistributionTest 36: [ RUN ] NormalDistributionTest.Output -36: [ OK ] NormalDistributionTest.Output (4 ms) +36: [ OK ] NormalDistributionTest.Output (0 ms) 36: [ RUN ] NormalDistributionTest.Logical 36: [ OK ] NormalDistributionTest.Logical (0 ms) 36: [ RUN ] NormalDistributionTest.Reset 36: [ OK ] NormalDistributionTest.Reset (0 ms) 36: [ RUN ] NormalDistributionTest.AltParam 36: [ OK ] NormalDistributionTest.AltParam (0 ms) -36: [----------] 4 tests from NormalDistributionTest (4 ms total) +36: [----------] 4 tests from NormalDistributionTest (0 ms total) 36: 36: [----------] 1 test from SeedTest 36: [ RUN ] SeedTest.makeRandomSeed @@ -13086,9 +13122,9 @@ 36: 36: [----------] 6 tests from TabulatedNormalDistributionTest 36: [ RUN ] TabulatedNormalDistributionTest.Output14 -36: [ OK ] TabulatedNormalDistributionTest.Output14 (3 ms) +36: [ OK ] TabulatedNormalDistributionTest.Output14 (0 ms) 36: [ RUN ] TabulatedNormalDistributionTest.Output16 -36: [ OK ] TabulatedNormalDistributionTest.Output16 (3 ms) +36: [ OK ] TabulatedNormalDistributionTest.Output16 (0 ms) 36: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 36: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (0 ms) 36: [ RUN ] TabulatedNormalDistributionTest.Logical @@ -13097,18 +13133,18 @@ 36: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 36: [ RUN ] TabulatedNormalDistributionTest.AltParam 36: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) -36: [----------] 6 tests from TabulatedNormalDistributionTest (8 ms total) +36: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) 36: 36: [----------] 1 test from TabulatedNormalDistributionTableTest 36: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties -36: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (0 ms) -36: [----------] 1 test from TabulatedNormalDistributionTableTest (0 ms total) +36: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (1 ms) +36: [----------] 1 test from TabulatedNormalDistributionTableTest (1 ms total) 36: 36: [----------] 6 tests from ThreeFry2x64Test 36: [ RUN ] ThreeFry2x64Test.Logical 36: [ OK ] ThreeFry2x64Test.Logical (0 ms) 36: [ RUN ] ThreeFry2x64Test.InternalCounterSequence -36: [ OK ] ThreeFry2x64Test.InternalCounterSequence (3 ms) +36: [ OK ] ThreeFry2x64Test.InternalCounterSequence (0 ms) 36: [ RUN ] ThreeFry2x64Test.Reseed 36: [ OK ] ThreeFry2x64Test.Reseed (0 ms) 36: [ RUN ] ThreeFry2x64Test.Discard @@ -13117,7 +13153,7 @@ 36: [ OK ] ThreeFry2x64Test.InvalidCounter (0 ms) 36: [ RUN ] ThreeFry2x64Test.ExhaustInternalCounter 36: [ OK ] ThreeFry2x64Test.ExhaustInternalCounter (0 ms) -36: [----------] 6 tests from ThreeFry2x64Test (3 ms total) +36: [----------] 6 tests from ThreeFry2x64Test (0 ms total) 36: 36: [----------] 4 tests from UniformIntDistributionTest 36: [ RUN ] UniformIntDistributionTest.Output @@ -13132,7 +13168,7 @@ 36: 36: [----------] 5 tests from UniformRealDistributionTest 36: [ RUN ] UniformRealDistributionTest.GenerateCanonical -36: [ OK ] UniformRealDistributionTest.GenerateCanonical (3 ms) +36: [ OK ] UniformRealDistributionTest.GenerateCanonical (0 ms) 36: [ RUN ] UniformRealDistributionTest.Output 36: [ OK ] UniformRealDistributionTest.Output (0 ms) 36: [ RUN ] UniformRealDistributionTest.Logical @@ -13141,15 +13177,15 @@ 36: [ OK ] UniformRealDistributionTest.Reset (0 ms) 36: [ RUN ] UniformRealDistributionTest.AltParam 36: [ OK ] UniformRealDistributionTest.AltParam (0 ms) -36: [----------] 5 tests from UniformRealDistributionTest (3 ms total) +36: [----------] 5 tests from UniformRealDistributionTest (0 ms total) 36: 36: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 36: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 36: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) 36: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 -36: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (3 ms) +36: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) 36: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 -36: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (3 ms) +36: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (0 ms) 36: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 36: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (0 ms) 36: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 @@ -13162,12 +13198,12 @@ 36: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 36: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 36: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) -36: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (7 ms total) +36: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 44 tests from 10 test suites ran. (29 ms total) +36: [==========] 44 tests from 10 test suites ran. (4 ms total) 36: [ PASSED ] 44 tests. -36/81 Test #36: RandomUnitTests ................................ Passed 0.06 sec +36/81 Test #36: RandomUnitTests ................................ Passed 0.03 sec test 37 Start 37: RestraintTests @@ -13184,7 +13220,7 @@ 37: [----------] Global test environment tear-down 37: [==========] 1 test from 1 test suite ran. (0 ms total) 37: [ PASSED ] 1 test. -37/81 Test #37: RestraintTests ................................. Passed 0.03 sec +37/81 Test #37: RestraintTests ................................. Passed 0.02 sec test 38 Start 38: TableUnitTests @@ -13195,26 +13231,26 @@ 38: [----------] Global test environment set-up. 38: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 38: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -38: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +38: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 38: [ RUN ] SplineTableTest/0.Sinc 38: [ OK ] SplineTableTest/0.Sinc (0 ms) 38: [ RUN ] SplineTableTest/0.LJ12 38: [ OK ] SplineTableTest/0.LJ12 (13 ms) 38: [ RUN ] SplineTableTest/0.PmeCorrection -38: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) +38: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 38: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 38: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 38: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 38: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 38: [ RUN ] SplineTableTest/0.TwoFunctions -38: [ OK ] SplineTableTest/0.TwoFunctions (21 ms) +38: [ OK ] SplineTableTest/0.TwoFunctions (19 ms) 38: [ RUN ] SplineTableTest/0.ThreeFunctions -38: [ OK ] SplineTableTest/0.ThreeFunctions (14 ms) +38: [ OK ] SplineTableTest/0.ThreeFunctions (17 ms) 38: [ RUN ] SplineTableTest/0.Simd 38: [ OK ] SplineTableTest/0.Simd (2 ms) 38: [ RUN ] SplineTableTest/0.SimdTwoFunctions -38: [ OK ] SplineTableTest/0.SimdTwoFunctions (16 ms) -38: [----------] 10 tests from SplineTableTest/0 (78 ms total) +38: [ OK ] SplineTableTest/0.SimdTwoFunctions (12 ms) +38: [----------] 10 tests from SplineTableTest/0 (70 ms total) 38: 38: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 38: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -13234,15 +13270,15 @@ 38: [ RUN ] SplineTableTest/1.ThreeFunctions 38: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) 38: [ RUN ] SplineTableTest/1.Simd -38: [ OK ] SplineTableTest/1.Simd (12 ms) +38: [ OK ] SplineTableTest/1.Simd (0 ms) 38: [ RUN ] SplineTableTest/1.SimdTwoFunctions 38: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -38: [----------] 10 tests from SplineTableTest/1 (26 ms total) +38: [----------] 10 tests from SplineTableTest/1 (8 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 20 tests from 2 test suites ran. (104 ms total) +38: [==========] 20 tests from 2 test suites ran. (79 ms total) 38: [ PASSED ] 20 tests. -38/81 Test #38: TableUnitTests ................................. Passed 0.13 sec +38/81 Test #38: TableUnitTests ................................. Passed 0.10 sec test 39 Start 39: TaskAssignmentUnitTests @@ -13266,7 +13302,7 @@ 39: [----------] Global test environment tear-down 39: [==========] 3 tests from 2 test suites ran. (0 ms total) 39: [ PASSED ] 3 tests. -39/81 Test #39: TaskAssignmentUnitTests ........................ Passed 0.03 sec +39/81 Test #39: TaskAssignmentUnitTests ........................ Passed 0.02 sec test 40 Start 40: GmxTimingTests @@ -13285,15 +13321,15 @@ 40: [ RUN ] TimingTest.SubElementNoCountingWorks 40: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 40: [ RUN ] TimingTest.RunWallCycle -40: [ OK ] TimingTest.RunWallCycle (3 ms) +40: [ OK ] TimingTest.RunWallCycle (1 ms) 40: [ RUN ] TimingTest.RunWallCycleSub 40: [ OK ] TimingTest.RunWallCycleSub (0 ms) -40: [----------] 6 tests from TimingTest (3 ms total) +40: [----------] 6 tests from TimingTest (1 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 6 tests from 1 test suite ran. (3 ms total) +40: [==========] 6 tests from 1 test suite ran. (1 ms total) 40: [ PASSED ] 6 tests. -40/81 Test #40: GmxTimingTests ................................. Passed 0.03 sec +40/81 Test #40: GmxTimingTests ................................. Passed 0.02 sec test 41 Start 41: TopologyTest @@ -13348,7 +13384,7 @@ 41: 41: [----------] 13 tests from StringTableTest 41: [ RUN ] StringTableTest.AddSingleEntry -41: [ OK ] StringTableTest.AddSingleEntry (4 ms) +41: [ OK ] StringTableTest.AddSingleEntry (0 ms) 41: [ RUN ] StringTableTest.CanAccessWithAt 41: [ OK ] StringTableTest.CanAccessWithAt (0 ms) 41: [ RUN ] StringTableTest.CanAccessWithBracket @@ -13373,7 +13409,7 @@ 41: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 41: [ RUN ] StringTableTest.CanCopyToLegacyTable 41: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -41: [----------] 13 tests from StringTableTest (4 ms total) +41: [----------] 13 tests from StringTableTest (2 ms total) 41: 41: [----------] 6 tests from LegacySymtabTest 41: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -13404,9 +13440,9 @@ 41: [----------] 5 tests from TopSortTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 40 tests from 7 test suites ran. (5 ms total) +41: [==========] 40 tests from 7 test suites ran. (2 ms total) 41: [ PASSED ] 40 tests. -41/81 Test #41: TopologyTest ................................... Passed 0.04 sec +41/81 Test #41: TopologyTest ................................... Passed 0.02 sec test 42 Start 42: PullTest @@ -13427,17 +13463,17 @@ 42: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 42: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 42: [ RUN ] PullTest.TransformationCoordSimple -42: [ OK ] PullTest.TransformationCoordSimple (26 ms) +42: [ OK ] PullTest.TransformationCoordSimple (0 ms) 42: [ RUN ] PullTest.TransformationCoordAdvanced -42: [ OK ] PullTest.TransformationCoordAdvanced (3 ms) +42: [ OK ] PullTest.TransformationCoordAdvanced (0 ms) 42: [ RUN ] PullTest.TransformationCoordDummyExpression 42: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) -42: [----------] 8 tests from PullTest (30 ms total) +42: [----------] 8 tests from PullTest (0 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 8 tests from 1 test suite ran. (30 ms total) +42: [==========] 8 tests from 1 test suite ran. (0 ms total) 42: [ PASSED ] 8 tests. -42/81 Test #42: PullTest ....................................... Passed 0.06 sec +42/81 Test #42: PullTest ....................................... Passed 0.02 sec test 43 Start 43: SimdUnitTests @@ -13836,27 +13872,27 @@ 43: [ RUN ] SimdMathTest.invsqrtPair 43: [ OK ] SimdMathTest.invsqrtPair (0 ms) 43: [ RUN ] SimdMathTest.sqrt -43: [ OK ] SimdMathTest.sqrt (0 ms) +43: [ OK ] SimdMathTest.sqrt (1 ms) 43: [ RUN ] SimdMathTest.sqrtUnsafe 43: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 43: [ RUN ] SimdMathTest.inv -43: [ OK ] SimdMathTest.inv (4 ms) +43: [ OK ] SimdMathTest.inv (1 ms) 43: [ RUN ] SimdMathTest.maskzInv 43: [ OK ] SimdMathTest.maskzInv (0 ms) 43: [ RUN ] SimdMathTest.cbrt -43: [ OK ] SimdMathTest.cbrt (0 ms) +43: [ OK ] SimdMathTest.cbrt (1 ms) 43: [ RUN ] SimdMathTest.invcbrt -43: [ OK ] SimdMathTest.invcbrt (0 ms) +43: [ OK ] SimdMathTest.invcbrt (2 ms) 43: [ RUN ] SimdMathTest.log2 43: [ OK ] SimdMathTest.log2 (0 ms) 43: [ RUN ] SimdMathTest.log 43: [ OK ] SimdMathTest.log (0 ms) 43: [ RUN ] SimdMathTest.exp2 -43: [ OK ] SimdMathTest.exp2 (0 ms) +43: [ OK ] SimdMathTest.exp2 (1 ms) 43: [ RUN ] SimdMathTest.exp2Unsafe 43: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 43: [ RUN ] SimdMathTest.exp -43: [ OK ] SimdMathTest.exp (0 ms) +43: [ OK ] SimdMathTest.exp (1 ms) 43: [ RUN ] SimdMathTest.expUnsafe 43: [ OK ] SimdMathTest.expUnsafe (0 ms) 43: [ RUN ] SimdMathTest.pow @@ -13868,11 +13904,11 @@ 43: [ RUN ] SimdMathTest.erfc 43: [ OK ] SimdMathTest.erfc (0 ms) 43: [ RUN ] SimdMathTest.sin -43: [ OK ] SimdMathTest.sin (4 ms) +43: [ OK ] SimdMathTest.sin (1 ms) 43: [ RUN ] SimdMathTest.cos -43: [ OK ] SimdMathTest.cos (0 ms) +43: [ OK ] SimdMathTest.cos (1 ms) 43: [ RUN ] SimdMathTest.tan -43: [ OK ] SimdMathTest.tan (0 ms) +43: [ OK ] SimdMathTest.tan (1 ms) 43: [ RUN ] SimdMathTest.asin 43: [ OK ] SimdMathTest.asin (0 ms) 43: [ RUN ] SimdMathTest.acos @@ -13882,7 +13918,7 @@ 43: [ RUN ] SimdMathTest.atan2 43: [ OK ] SimdMathTest.atan2 (0 ms) 43: [ RUN ] SimdMathTest.pmeForceCorrection -43: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) +43: [ OK ] SimdMathTest.pmeForceCorrection (1 ms) 43: [ RUN ] SimdMathTest.pmePotentialCorrection 43: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 43: [ RUN ] SimdMathTest.invsqrtSingleAccuracy @@ -13894,21 +13930,21 @@ 43: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 43: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.invSingleAccuracy -43: [ OK ] SimdMathTest.invSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.invSingleAccuracy (2 ms) 43: [ RUN ] SimdMathTest.cbrtSingleAccuracy 43: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -43: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.invcbrtSingleAccuracy (2 ms) 43: [ RUN ] SimdMathTest.log2SingleAccuracy 43: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.logSingleAccuracy 43: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.exp2SingleAccuracy -43: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 43: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.expSingleAccuracy -43: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 43: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.powSingleAccuracy @@ -13918,13 +13954,13 @@ 43: [ RUN ] SimdMathTest.erfSingleAccuracy 43: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.erfcSingleAccuracy -43: [ OK ] SimdMathTest.erfcSingleAccuracy (8 ms) +43: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.sinSingleAccuracy -43: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.cosSingleAccuracy 43: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.tanSingleAccuracy -43: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.asinSingleAccuracy 43: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.acosSingleAccuracy @@ -13934,10 +13970,10 @@ 43: [ RUN ] SimdMathTest.atan2SingleAccuracy 43: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy -43: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 43: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -43: [----------] 56 tests from SimdMathTest (32 ms total) +43: [----------] 56 tests from SimdMathTest (46 ms total) 43: 43: [----------] 1 test from EmptyArrayRefTest 43: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -14089,7 +14125,7 @@ 43: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 288 tests from 22 test suites ran. (33 ms total) +43: [==========] 288 tests from 22 test suites ran. (48 ms total) 43: [ PASSED ] 288 tests. 43/81 Test #43: SimdUnitTests .................................. Passed 0.08 sec test 44 @@ -14137,9 +14173,9 @@ 44: [----------] 1 test from NotNull (0 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 9 tests from 6 test suites ran. (8 ms total) +44: [==========] 9 tests from 6 test suites ran. (0 ms total) 44: [ PASSED ] 9 tests. -44/81 Test #44: CompatibilityHelpersTests ...................... Passed 0.03 sec +44/81 Test #44: CompatibilityHelpersTests ...................... Passed 0.02 sec test 45 Start 45: GmxAnaTest @@ -14150,16 +14186,16 @@ 45: [----------] Global test environment set-up. 45: [----------] 5 tests from Entropy 45: [ RUN ] Entropy.Schlitter_300_NoLinear -45: [ OK ] Entropy.Schlitter_300_NoLinear (2 ms) +45: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) 45: [ RUN ] Entropy.Schlitter_300_Linear -45: [ OK ] Entropy.Schlitter_300_Linear (3 ms) +45: [ OK ] Entropy.Schlitter_300_Linear (0 ms) 45: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear -45: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (3 ms) +45: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (0 ms) 45: [ RUN ] Entropy.QuasiHarmonic_200_NoLinear 45: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (0 ms) 45: [ RUN ] Entropy.QuasiHarmonic_200_Linear 45: [ OK ] Entropy.QuasiHarmonic_200_Linear (0 ms) -45: [----------] 5 tests from Entropy (10 ms total) +45: [----------] 5 tests from Entropy (0 ms total) 45: 45: [----------] 1 test from GmxChiTest 45: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -14180,8 +14216,8 @@ 45: gmx chi is deprecated. 45: See https://gitlab.com/gromacs/gromacs/-/issues/4108 if 45: you are interested in preserving it! -45: [ OK ] GmxChiTest.gmxchiWorksWithAll (1626 ms) -45: [----------] 1 test from GmxChiTest (1713 ms total) +45: [ OK ] GmxChiTest.gmxchiWorksWithAll (423 ms) +45: [----------] 1 test from GmxChiTest (467 ms total) 45: 45: [----------] 10 tests from MindistTest 45: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -14195,7 +14231,7 @@ 45: Reading frame 0 time 0.000 Last frame 0 time 0.000 45: Selected 0: 'atom1' 45: Selected 1: 'atom2' -45: [ OK ] MindistTest.mindistWorksWithSingleAtoms (26 ms) +45: [ OK ] MindistTest.mindistWorksWithSingleAtoms (10 ms) 45: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -14219,7 +14255,7 @@ 45: Reading frame 0 time 0.000 Last frame 0 time 0.000 45: Selected 0: 'atom1' 45: Selected 1: 'atom2' -45: [ OK ] MindistTest.mindistDoesNotPickUpContacts (1 ms) +45: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) 45: [ RUN ] MindistTest.mindistPicksUpContacts 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -14231,7 +14267,7 @@ 45: Reading frame 0 time 0.000 Last frame 0 time 0.000 45: Selected 0: 'atom1' 45: Selected 1: 'atom2' -45: [ OK ] MindistTest.mindistPicksUpContacts (1 ms) +45: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) 45: [ RUN ] MindistTest.ngWorks 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -14268,7 +14304,7 @@ 45: Reading frame 0 time 0.000 Last frame 0 time 0.000 45: Selected 2: 'atom3' 45: Selected 3: 'atoms12' -45: [ OK ] MindistTest.maxDistWorks (8 ms) +45: [ OK ] MindistTest.maxDistWorks (0 ms) 45: [ RUN ] MindistTest.noPbcWorks 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -14304,8 +14340,8 @@ 45: Reading frame 0 time 0.000 Last frame 0 time 0.000 45: Selected 5: 'atoms123' 45: Special case: making distance matrix between all atoms in group atoms123 -45: [ OK ] MindistTest.matrixWorks (2 ms) -45: [----------] 10 tests from MindistTest (44 ms total) +45: [ OK ] MindistTest.matrixWorks (0 ms) +45: [----------] 10 tests from MindistTest (17 ms total) 45: 45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -14315,7 +14351,7 @@ 45: Select a group: trr version: GMX_trn_file (single precision) 45: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 45: Selected 0: 'System' -45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) +45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 45: Group 0 ( System) has 6 elements 45: Group 1 ( Water) has 6 elements @@ -14329,7 +14365,7 @@ 45: Group 2 ( SOL) has 6 elements 45: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 45: Selected 0: 'System' -45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) +45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 45: Group 0 ( System) has 6 elements 45: Group 1 ( Water) has 6 elements @@ -14353,12 +14389,12 @@ 45: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 45: Selected 0: 'System' 45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (0 ms) -45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj (6 ms total) +45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj (3 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 22 tests from 4 test suites ran. (1775 ms total) +45: [==========] 22 tests from 4 test suites ran. (489 ms total) 45: [ PASSED ] 22 tests. -45/81 Test #45: GmxAnaTest ..................................... Passed 1.81 sec +45/81 Test #45: GmxAnaTest ..................................... Passed 0.51 sec test 46 Start 46: GmxPreprocessTests @@ -14369,11 +14405,11 @@ 46: [----------] Global test environment set-up. 46: [----------] 4 tests from GenconfTest 46: [ RUN ] GenconfTest.nbox_Works -46: [ OK ] GenconfTest.nbox_Works (3 ms) +46: [ OK ] GenconfTest.nbox_Works (1 ms) 46: [ RUN ] GenconfTest.nbox_norenumber_Works 46: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 46: [ RUN ] GenconfTest.nbox_dist_Works -46: [ OK ] GenconfTest.nbox_dist_Works (3 ms) +46: [ OK ] GenconfTest.nbox_dist_Works (0 ms) 46: [ RUN ] GenconfTest.nbox_rot_Works 46: center of geometry: 1.733667, 1.477000, 0.905167 46: center of geometry: 1.733667, 1.477000, 0.905167 @@ -14387,8 +14423,8 @@ 46: center of geometry: 1.733667, 1.477000, 0.905167 46: center of geometry: 1.733667, 1.477000, 0.905167 46: center of geometry: 1.733667, 1.477000, 0.905167 -46: [ OK ] GenconfTest.nbox_rot_Works (3 ms) -46: [----------] 4 tests from GenconfTest (11 ms total) +46: [ OK ] GenconfTest.nbox_rot_Works (0 ms) +46: [----------] 4 tests from GenconfTest (3 ms total) 46: 46: [----------] 2 tests from GenionTest 46: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -14432,7 +14468,7 @@ 46: Replacing solvent molecule 155 (atom 465) with CL 46: Replacing solvent molecule 99 (atom 297) with CL 46: -46: Setting the LD random seed to -13410577 +46: Setting the LD random seed to -52462663 46: 46: Generated 331705 of the 331705 non-bonded parameter combinations 46: @@ -14450,7 +14486,7 @@ 46: Will try to add 4 NA ions and 4 CL ions. 46: Select a continuous group of solvent molecules 46: Selected 1: 'Water' -46: [ OK ] GenionTest.HighConcentrationIonPlacement (269 ms) +46: [ OK ] GenionTest.HighConcentrationIonPlacement (188 ms) 46: [ RUN ] GenionTest.NoIonPlacement 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -14476,7 +14512,7 @@ 46: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 46: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 46: No ions to add, will just copy input configuration. -46: Setting the LD random seed to 2147483558 +46: Setting the LD random seed to -134383017 46: 46: Generated 331705 of the 331705 non-bonded parameter combinations 46: @@ -14491,8 +14527,8 @@ 46: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 46: 46: This run will generate roughly 0 Mb of data -46: [ OK ] GenionTest.NoIonPlacement (241 ms) -46: [----------] 2 tests from GenionTest (511 ms total) +46: [ OK ] GenionTest.NoIonPlacement (135 ms) +46: [----------] 2 tests from GenionTest (324 ms total) 46: 46: [----------] 1 test from GenRestrTest 46: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -14510,8 +14546,8 @@ 46: Group 9 ( SideChain-H) has 35 elements 46: Select a group: Select group to position restrain 46: Selected 3: 'C-alpha' -46: [ OK ] GenRestrTest.SimpleRestraintsGenerated (2 ms) -46: [----------] 1 test from GenRestrTest (2 ms total) +46: [ OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms) +46: [----------] 1 test from GenRestrTest (0 ms total) 46: 46: [----------] 9 tests from PreprocessingAtomTypesTest 46: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -14579,7 +14615,7 @@ 46: 46: There were 2 notes 46: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -46: Setting the LD random seed to -2041593879 +46: Setting the LD random seed to -2013774849 46: 46: Generated 10 of the 10 non-bonded parameter combinations 46: @@ -14587,7 +14623,7 @@ 46: 46: Excluding 0 bonded neighbours molecule type 'A' 46: -46: Setting gen_seed to 2079979162 +46: Setting gen_seed to -1220837 46: 46: Velocities were taken from a Maxwell distribution at 300 K 46: Analysing residue names: @@ -14603,8 +14639,8 @@ 46: Note that mdrun will redetermine rlist based on the actual pair-list setup 46: 46: This run will generate roughly 0 Mb of data -46: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (10 ms) -46: [----------] 1 test from GromppDirectiveTest (10 ms total) +46: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (2 ms) +46: [----------] 1 test from GromppDirectiveTest (2 ms total) 46: 46: [----------] 5 tests from InsertMoleculesTest 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -14637,7 +14673,7 @@ 46: Writing generated configuration to /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 46: 46: Output configuration contains 8 atoms in 4 residues -46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (7 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 46: Initialising inter-atomic distances... 46: @@ -14671,7 +14707,7 @@ 46: Writing generated configuration to /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 46: 46: Output configuration contains 10 atoms in 10 residues -46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (2 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 46: Reading solute configuration 46: Initialising inter-atomic distances... @@ -14703,7 +14739,7 @@ 46: Writing generated configuration to /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 46: 46: Output configuration contains 10 atoms in 4 residues -46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (10 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (0 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 46: Reading solute configuration 46: Initialising inter-atomic distances... @@ -14738,7 +14774,7 @@ 46: Writing generated configuration to /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 46: 46: Output configuration contains 632 atoms in 212 residues -46: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (29 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 46: Initialising inter-atomic distances... 46: @@ -14773,8 +14809,8 @@ 46: Writing generated configuration to /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 46: 46: Output configuration contains 6 atoms in 3 residues -46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (6 ms) -46: [----------] 5 tests from InsertMoleculesTest (55 ms total) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) +46: [----------] 5 tests from InsertMoleculesTest (6 ms total) 46: 46: [----------] 34 tests from GetIrTest 46: [ RUN ] GetIrTest.HandlesDifferentKindsOfMdpLines @@ -14785,34 +14821,34 @@ 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (7 ms) +46: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) 46: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -46: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (16 ms) +46: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (7 ms) 46: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.AcceptsKeyWithoutValue (7 ms) +46: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 46: [ RUN ] GetIrTest.RejectsValueWithoutKey -46: [ OK ] GetIrTest.RejectsValueWithoutKey (24 ms) +46: [ OK ] GetIrTest.RejectsValueWithoutKey (7 ms) 46: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -46: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (15 ms) +46: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (7 ms) 46: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (7 ms) +46: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) 46: [ RUN ] GetIrTest.AcceptsEmptyLines 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.AcceptsEmptyLines (3 ms) +46: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) 46: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -14838,7 +14874,7 @@ 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.MtsCheckNstenergy (0 ms) +46: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) 46: [ RUN ] GetIrTest.MtsCheckNstpcouple 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -14890,46 +14926,46 @@ 46: Lambda state must be set, either with init-lambda-state or with 46: init-lambda 46: -46: [ OK ] GetIrTest.MtsCheckNstdhdl (0 ms) +46: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) 46: [ RUN ] GetIrTest.AcceptsElectricField 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.AcceptsElectricField (8 ms) +46: [ OK ] GetIrTest.AcceptsElectricField (1 ms) 46: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (11 ms) +46: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) 46: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (4 ms) +46: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 46: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -46: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (20 ms) +46: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (3 ms) 46: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.AcceptsImplicitSolventNo (7 ms) +46: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) 46: [ RUN ] GetIrTest.RejectsImplicitSolventYes -46: [ OK ] GetIrTest.RejectsImplicitSolventYes (11 ms) +46: [ OK ] GetIrTest.RejectsImplicitSolventYes (4 ms) 46: [ RUN ] GetIrTest.AcceptsMimic 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.AcceptsMimic (2 ms) +46: [ OK ] GetIrTest.AcceptsMimic (1 ms) 46: [ RUN ] GetIrTest.AcceptsTransformationCoord 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -14990,15 +15026,15 @@ 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.MissingTransformationCoordExpression (9 ms) +46: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep 46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (0 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (5 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (0 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (0 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -15017,7 +15053,7 @@ 46: after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (0 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -15026,7 +15062,7 @@ 46: after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (0 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -15044,12 +15080,12 @@ 46: simulation after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (0 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep 46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (0 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -46: [----------] 34 tests from GetIrTest (192 ms total) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (0 ms) +46: [----------] 34 tests from GetIrTest (67 ms total) 46: 46: [----------] 5 tests from SolvateTest 46: [ RUN ] SolvateTest.cs_box_Works @@ -15091,7 +15127,7 @@ 46: Density : 1056.36 (g/l) 46: Number of solvent molecules: 47 46: -46: [ OK ] SolvateTest.cs_box_Works (31 ms) +46: [ OK ] SolvateTest.cs_box_Works (3 ms) 46: [ RUN ] SolvateTest.cs_cp_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -15133,7 +15169,7 @@ 46: Density : 974.777 (g/l) 46: Number of solvent molecules: 886 46: -46: [ OK ] SolvateTest.cs_cp_Works (39 ms) +46: [ OK ] SolvateTest.cs_cp_Works (22 ms) 46: [ RUN ] SolvateTest.cs_cp_p_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -15177,7 +15213,7 @@ 46: 46: Processing topology 46: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -46: [ OK ] SolvateTest.cs_cp_p_Works (43 ms) +46: [ OK ] SolvateTest.cs_cp_p_Works (22 ms) 46: [ RUN ] SolvateTest.shell_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -15220,7 +15256,7 @@ 46: Density : 279.3 (g/l) 46: Number of solvent molecules: 252 46: -46: [ OK ] SolvateTest.shell_Works (22 ms) +46: [ OK ] SolvateTest.shell_Works (10 ms) 46: [ RUN ] SolvateTest.update_Topology_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -15266,8 +15302,8 @@ 46: Processing topology 46: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 46: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -46: [ OK ] SolvateTest.update_Topology_Works (293 ms) -46: [----------] 5 tests from SolvateTest (429 ms total) +46: [ OK ] SolvateTest.update_Topology_Works (95 ms) +46: [----------] 5 tests from SolvateTest (155 ms total) 46: 46: [----------] 1 test from TopDirTests 46: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -15280,55 +15316,55 @@ 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (22 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 46: Note that major changes are planned in future for editconf, to improve usability and utility. 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (12 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 46: Note that major changes are planned in future for editconf, to improve usability and utility. 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (16 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 46: Note that major changes are planned in future for editconf, to improve usability and utility. 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (18 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 46: Note that major changes are planned in future for editconf, to improve usability and utility. 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (4 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (0 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 46: Note that major changes are planned in future for editconf, to improve usability and utility. 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (20 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 46: Note that major changes are planned in future for editconf, to improve usability and utility. 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (15 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 46: Note that major changes are planned in future for editconf, to improve usability and utility. 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (8 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 46: Note that major changes are planned in future for editconf, to improve usability and utility. 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (13 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 46: 46: Select a group for output: @@ -15348,7 +15384,7 @@ 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (2 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 46: 46: Select a group for output: @@ -15368,7 +15404,7 @@ 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (8 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (0 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 46: 46: Select a group for output: @@ -15378,7 +15414,7 @@ 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (0 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 46: 46: Select a group for output: @@ -15388,7 +15424,7 @@ 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (0 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 46: 46: Select a group for output: @@ -15408,7 +15444,7 @@ 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (2 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (0 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 46: 46: Select a group for output: @@ -15419,12 +15455,12 @@ 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found 46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (0 ms) -46: [----------] 18 tests from SinglePeptideFragments/EditconfTest (153 ms total) +46: [----------] 18 tests from SinglePeptideFragments/EditconfTest (23 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 90 tests from 11 test suites ran. (1367 ms total) +46: [==========] 90 tests from 11 test suites ran. (585 ms total) 46: [ PASSED ] 90 tests. -46/81 Test #46: GmxPreprocessTests ............................. Passed 1.40 sec +46/81 Test #46: GmxPreprocessTests ............................. Passed 0.61 sec test 47 Start 47: Pdb2gmx1Test @@ -15513,7 +15549,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (136 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -15596,7 +15632,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (81 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -15675,7 +15711,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (82 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -15756,7 +15792,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (59 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -15839,7 +15875,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (239 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (87 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -15922,7 +15958,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (70 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -16008,7 +16044,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (71 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -16090,7 +16126,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (66 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -16174,7 +16210,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (84 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -16260,7 +16296,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (374 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (95 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -16340,7 +16376,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (61 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -16423,7 +16459,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (62 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -16502,7 +16538,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (49 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -16583,7 +16619,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (64 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -16666,7 +16702,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (240 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (86 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -16749,7 +16785,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (64 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -16835,7 +16871,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (90 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -16917,7 +16953,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (86 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -17001,7 +17037,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (77 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -17087,7 +17123,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (350 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (96 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -17167,7 +17203,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (60 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -17250,7 +17286,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (66 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -17329,7 +17365,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (54 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -17410,7 +17446,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (46 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -17493,7 +17529,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (345 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (86 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -17576,7 +17612,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (64 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -17662,7 +17698,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (94 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -17744,7 +17780,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (78 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -17828,7 +17864,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -17914,13 +17950,13 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (337 ms) -47: [----------] 30 tests from Oplsaa/Pdb2gmxTest (3630 ms total) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (96 ms) +47: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1061 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 30 tests from 1 test suite ran. (3630 ms total) +47: [==========] 30 tests from 1 test suite ran. (1061 ms total) 47: [ PASSED ] 30 tests. -47/81 Test #47: Pdb2gmx1Test ................................... Passed 3.68 sec +47/81 Test #47: Pdb2gmx1Test ................................... Passed 1.07 sec test 48 Start 48: Pdb2gmx2Test @@ -18145,7 +18181,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (102 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (61 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -18364,7 +18400,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (74 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (55 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -18579,7 +18615,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (61 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -18796,7 +18832,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (55 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -19015,7 +19051,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (120 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -19234,7 +19270,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (46 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -19456,7 +19492,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (46 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -19674,7 +19710,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (42 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -19894,7 +19930,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -20116,7 +20152,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (115 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -20332,7 +20368,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -20551,7 +20587,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (44 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -20766,7 +20802,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (36 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -20983,7 +21019,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -21202,7 +21238,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (119 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -21421,7 +21457,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -21643,7 +21679,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (49 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -21861,7 +21897,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (46 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -22081,7 +22117,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (41 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -22303,8 +22339,8 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (120 ms) -48: [----------] 20 tests from G43a1/Pdb2gmxTest (1307 ms total) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) +48: [----------] 20 tests from G43a1/Pdb2gmxTest (647 ms total) 48: 48: [----------] 20 tests from G53a6/Pdb2gmxTest 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -22532,7 +22568,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (66 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -22761,7 +22797,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (60 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -22986,7 +23022,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (47 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -23213,7 +23249,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (41 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -23442,7 +23478,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (125 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -23671,7 +23707,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (49 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -23903,7 +23939,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (61 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -24131,7 +24167,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (46 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -24361,7 +24397,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (58 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -24593,7 +24629,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (133 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (60 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -24819,7 +24855,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (65 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -25048,7 +25084,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (75 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -25273,7 +25309,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -25500,7 +25536,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (47 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -25729,7 +25765,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (128 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -25958,7 +25994,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (55 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -26190,7 +26226,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (61 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -26418,7 +26454,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (47 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -26648,7 +26684,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (55 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -26880,13 +26916,13 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (78 ms) -48: [----------] 20 tests from G53a6/Pdb2gmxTest (1349 ms total) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (61 ms) +48: [----------] 20 tests from G53a6/Pdb2gmxTest (616 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 40 tests from 2 test suites ran. (2657 ms total) +48: [==========] 40 tests from 2 test suites ran. (1263 ms total) 48: [ PASSED ] 40 tests. -48/81 Test #48: Pdb2gmx2Test ................................... Passed 2.70 sec +48/81 Test #48: Pdb2gmx2Test ................................... Passed 1.28 sec test 49 Start 49: Pdb2gmx3Test @@ -26986,7 +27022,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (84 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (55 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -27080,7 +27116,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (61 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (36 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -27170,7 +27206,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (65 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -27262,7 +27298,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (66 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -27356,7 +27392,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (143 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (98 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -27450,7 +27486,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (63 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -27547,7 +27583,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (91 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -27640,7 +27676,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (70 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -27735,7 +27771,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (56 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -27832,8 +27868,8 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (258 ms) -49: [----------] 10 tests from Amber/Pdb2gmxTest (962 ms total) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (109 ms) +49: [----------] 10 tests from Amber/Pdb2gmxTest (457 ms total) 49: 49: [----------] 1 test from AmberTip4p/Pdb2gmxTest 49: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -27911,8 +27947,8 @@ 49: The Amber99sb-ildn force field and the tip4p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (18 ms) -49: [----------] 1 test from AmberTip4p/Pdb2gmxTest (18 ms total) +49: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (10 ms) +49: [----------] 1 test from AmberTip4p/Pdb2gmxTest (10 ms total) 49: 49: [----------] 12 tests from Charmm/Pdb2gmxTest 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -28012,7 +28048,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (85 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -28113,7 +28149,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (58 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -28210,7 +28246,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (45 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -28309,7 +28345,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (25 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -28410,7 +28446,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (256 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (92 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -28497,7 +28533,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (23 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -28598,7 +28634,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (59 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -28702,7 +28738,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (71 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -28802,7 +28838,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (49 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -28904,7 +28940,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -29008,7 +29044,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (240 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (105 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -29098,8 +29134,8 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (31 ms) -49: [----------] 12 tests from Charmm/Pdb2gmxTest (978 ms total) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) +49: [----------] 12 tests from Charmm/Pdb2gmxTest (418 ms total) 49: 49: [----------] 8 tests from ChainSep/Pdb2gmxTest 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -29213,7 +29249,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (44 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (23 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -29407,7 +29443,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (40 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (19 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -29519,7 +29555,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (80 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -29713,7 +29749,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (44 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (21 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -29831,7 +29867,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (85 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (24 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -30069,7 +30105,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (40 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -30175,7 +30211,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (79 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -30326,8 +30362,8 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (37 ms) -49: [----------] 8 tests from ChainSep/Pdb2gmxTest (452 ms total) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) +49: [----------] 8 tests from ChainSep/Pdb2gmxTest (177 ms total) 49: 49: [----------] 4 tests from ChainChanges/Pdb2gmxTest 49: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -30471,7 +30507,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (31 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 49: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -30613,7 +30649,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (29 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 49: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -30755,7 +30791,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (22 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms) 49: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -30897,8 +30933,8 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) -49: [----------] 4 tests from ChainChanges/Pdb2gmxTest (99 ms total) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +49: [----------] 4 tests from ChainChanges/Pdb2gmxTest (55 ms total) 49: 49: [----------] 4 tests from Cyclic/Pdb2gmxTest 49: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -31155,7 +31191,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (1568 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (744 ms) 49: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -31242,7 +31278,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (232 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (83 ms) 49: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -31422,7 +31458,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (3703 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (1521 ms) 49: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -31509,13 +31545,13 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (210 ms) -49: [----------] 4 tests from Cyclic/Pdb2gmxTest (5715 ms total) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (83 ms) +49: [----------] 4 tests from Cyclic/Pdb2gmxTest (2431 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 39 tests from 6 test suites ran. (8227 ms total) +49: [==========] 39 tests from 6 test suites ran. (3550 ms total) 49: [ PASSED ] 39 tests. -49/81 Test #49: Pdb2gmx3Test ................................... Passed 8.24 sec +49/81 Test #49: Pdb2gmx3Test ................................... Passed 3.57 sec test 50 Start 50: CorrelationsTest @@ -31526,26 +31562,26 @@ 50: [----------] Global test environment set-up. 50: [----------] 10 tests from AutocorrTest 50: [ RUN ] AutocorrTest.EacNormal -50: [ OK ] AutocorrTest.EacNormal (56 ms) +50: [ OK ] AutocorrTest.EacNormal (16 ms) 50: [ RUN ] AutocorrTest.EacNoNormalize -50: [ OK ] AutocorrTest.EacNoNormalize (32 ms) +50: [ OK ] AutocorrTest.EacNoNormalize (13 ms) 50: [ RUN ] AutocorrTest.EacCos -50: [ OK ] AutocorrTest.EacCos (66 ms) +50: [ OK ] AutocorrTest.EacCos (19 ms) 50: [ RUN ] AutocorrTest.EacVector -50: [ OK ] AutocorrTest.EacVector (62 ms) +50: [ OK ] AutocorrTest.EacVector (32 ms) 50: [ RUN ] AutocorrTest.EacRcross -50: [ OK ] AutocorrTest.EacRcross (0 ms) +50: [ OK ] AutocorrTest.EacRcross (1 ms) 50: [ RUN ] AutocorrTest.EacP0 -50: [ OK ] AutocorrTest.EacP0 (33 ms) +50: [ OK ] AutocorrTest.EacP0 (35 ms) 50: [ RUN ] AutocorrTest.EacP1 -50: [ OK ] AutocorrTest.EacP1 (39 ms) +50: [ OK ] AutocorrTest.EacP1 (42 ms) 50: [ RUN ] AutocorrTest.EacP2 -50: [ OK ] AutocorrTest.EacP2 (71 ms) +50: [ OK ] AutocorrTest.EacP2 (29 ms) 50: [ RUN ] AutocorrTest.EacP3 50: [ OK ] AutocorrTest.EacP3 (1 ms) 50: [ RUN ] AutocorrTest.EacP4 -50: [ OK ] AutocorrTest.EacP4 (50 ms) -50: [----------] 10 tests from AutocorrTest (416 ms total) +50: [ OK ] AutocorrTest.EacP4 (21 ms) +50: [----------] 10 tests from AutocorrTest (216 ms total) 50: 50: [----------] 10 tests from ExpfitTest 50: [ RUN ] ExpfitTest.EffnEXP1 @@ -31555,20 +31591,20 @@ 50: [ RUN ] ExpfitTest.EffnEXPEXP 50: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) 50: [ RUN ] ExpfitTest.EffnEXP5 -50: [ OK ] ExpfitTest.EffnEXP5 (1 ms) +50: [ OK ] ExpfitTest.EffnEXP5 (2 ms) 50: [ RUN ] ExpfitTest.EffnEXP7 -50: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +50: [ OK ] ExpfitTest.EffnEXP7 (2 ms) 50: [ RUN ] ExpfitTest.EffnEXP9 -50: [ OK ] ExpfitTest.EffnEXP9 (16 ms) +50: [ OK ] ExpfitTest.EffnEXP9 (17 ms) 50: [ RUN ] ExpfitTest.EffnERF 50: [ OK ] ExpfitTest.EffnERF (1 ms) 50: [ RUN ] ExpfitTest.EffnERREST -50: [ OK ] ExpfitTest.EffnERREST (5 ms) +50: [ OK ] ExpfitTest.EffnERREST (1 ms) 50: [ RUN ] ExpfitTest.EffnVAC 50: [ OK ] ExpfitTest.EffnVAC (2 ms) 50: [ RUN ] ExpfitTest.EffnPRES -50: [ OK ] ExpfitTest.EffnPRES (14 ms) -50: [----------] 10 tests from ExpfitTest (45 ms total) +50: [ OK ] ExpfitTest.EffnPRES (7 ms) +50: [----------] 10 tests from ExpfitTest (35 ms total) 50: 50: [----------] 1 test from ManyAutocorrelationTest 50: [ RUN ] ManyAutocorrelationTest.Empty @@ -31576,9 +31612,9 @@ 50: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 21 tests from 3 test suites ran. (477 ms total) +50: [==========] 21 tests from 3 test suites ran. (255 ms total) 50: [ PASSED ] 21 tests. -50/81 Test #50: CorrelationsTest ............................... Passed 0.52 sec +50/81 Test #50: CorrelationsTest ............................... Passed 0.27 sec test 51 Start 51: AnalysisDataUnitTests @@ -31627,12 +31663,12 @@ 51: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames 51: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 51: [ RUN ] AnalysisDataCommonTest/1.FullStorageWorks -51: [ OK ] AnalysisDataCommonTest/1.FullStorageWorks (4 ms) +51: [ OK ] AnalysisDataCommonTest/1.FullStorageWorks (0 ms) 51: [ RUN ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData 51: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 51: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 51: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -51: [----------] 8 tests from AnalysisDataCommonTest/1 (5 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 51: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -31651,7 +31687,7 @@ 51: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 51: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 51: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -51: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 51: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -31670,18 +31706,18 @@ 51: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 51: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 51: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -51: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total) 51: 51: [----------] 4 tests from AnalysisArrayDataTest 51: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly -51: [ OK ] AnalysisArrayDataTest.CallsModuleCorrectly (4 ms) +51: [ OK ] AnalysisArrayDataTest.CallsModuleCorrectly (0 ms) 51: [ RUN ] AnalysisArrayDataTest.StorageWorks 51: [ OK ] AnalysisArrayDataTest.StorageWorks (0 ms) 51: [ RUN ] AnalysisArrayDataTest.CanSetXAxis 51: [ OK ] AnalysisArrayDataTest.CanSetXAxis (0 ms) 51: [ RUN ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount 51: [ OK ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount (0 ms) -51: [----------] 4 tests from AnalysisArrayDataTest (4 ms total) +51: [----------] 4 tests from AnalysisArrayDataTest (0 ms total) 51: 51: [----------] 6 tests from AverageModuleTest 51: [ RUN ] AverageModuleTest.BasicTest @@ -31702,8 +31738,8 @@ 51: [ RUN ] FrameAverageModuleTest.BasicTest 51: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 51: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets -51: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (5 ms) -51: [----------] 2 tests from FrameAverageModuleTest (6 ms total) +51: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) +51: [----------] 2 tests from FrameAverageModuleTest (0 ms total) 51: 51: [----------] 7 tests from AnalysisHistogramSettingsTest 51: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -31726,7 +31762,7 @@ 51: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly 51: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 51: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll -51: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) +51: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 51: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) 51: 51: [----------] 3 tests from WeightedHistogramModuleTest @@ -31751,12 +31787,12 @@ 51: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly 51: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms) 51: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram -51: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (7 ms) +51: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 51: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 51: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -51: [----------] 4 tests from AbstractAverageHistogramTest (8 ms total) +51: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 51: 51: [----------] 3 tests from LifetimeModuleTest 51: [ RUN ] LifetimeModuleTest.BasicTest @@ -31768,9 +31804,9 @@ 51: [----------] 3 tests from LifetimeModuleTest (0 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 69 tests from 14 test suites ran. (37 ms total) +51: [==========] 69 tests from 14 test suites ran. (19 ms total) 51: [ PASSED ] 69 tests. -51/81 Test #51: AnalysisDataUnitTests .......................... Passed 0.07 sec +51/81 Test #51: AnalysisDataUnitTests .......................... Passed 0.03 sec test 52 Start 52: CoordinateIOTests @@ -31791,8 +31827,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (15 ms) -52: [----------] 1 test from OutputSelectorDeathTest (15 ms total) +52: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (7 ms) +52: [----------] 1 test from OutputSelectorDeathTest (7 ms total) 52: 52: [----------] 5 tests from TrajectoryFrameWriterTest 52: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -31806,7 +31842,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +52: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (4 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31818,7 +31854,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (4 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31830,7 +31866,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (2 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (4 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31852,10 +31888,10 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (11 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (8 ms) 52: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 52: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -52: [----------] 5 tests from TrajectoryFrameWriterTest (17 ms total) +52: [----------] 5 tests from TrajectoryFrameWriterTest (23 ms total) 52: 52: [----------] 5 tests from OutputAdapterContainer 52: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -31895,7 +31931,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) +52: [ OK ] SetAtomsTest.RemovesExistingAtoms (3 ms) 52: [ RUN ] SetAtomsTest.AddsNewAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31907,7 +31943,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.AddsNewAtoms (2 ms) +52: [ OK ] SetAtomsTest.AddsNewAtoms (3 ms) 52: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31919,7 +31955,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) +52: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (3 ms) 52: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31931,7 +31967,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) +52: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (3 ms) 52: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31943,8 +31979,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -52: [----------] 5 tests from SetAtomsTest (9 ms total) +52: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (3 ms) +52: [----------] 5 tests from SetAtomsTest (17 ms total) 52: 52: [----------] 2 tests from SetBothTimeTest 52: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -31977,7 +32013,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (13 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (3 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -31989,7 +32025,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (3 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32001,7 +32037,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (2 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32025,7 +32061,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (5 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (2 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32037,8 +32073,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -52: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (26 ms total) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (2 ms) +52: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (17 ms total) 52: 52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -32052,7 +32088,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) +52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (2 ms) 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32064,7 +32100,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (9 ms) +52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (2 ms) 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32076,8 +32112,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (12 ms total) +52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (2 ms) +52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (7 ms total) 52: 52: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -32132,7 +32168,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (11 ms) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (4 ms) 52: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32154,7 +32190,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (4 ms) 52: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32176,8 +32212,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (11 ms) -52: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (31 ms total) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (4 ms) +52: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (17 ms total) 52: 52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 52: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -32191,7 +32227,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) +52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (2 ms) 52: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32203,7 +32239,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (2 ms) +52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) 52: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32215,8 +32251,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (5 ms total) +52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (2 ms) +52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (6 ms total) 52: 52: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -32239,7 +32275,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (5 ms) +52: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) 52: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32252,7 +32288,7 @@ 52: using another file format for your input. 52: 52: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) -52: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (7 ms total) +52: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (3 ms total) 52: 52: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -32277,7 +32313,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (9 ms) +52: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) 52: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32290,7 +32326,7 @@ 52: using another file format for your input. 52: 52: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) -52: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (11 ms total) +52: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (3 ms total) 52: 52: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -32315,7 +32351,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (2 ms) +52: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) 52: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32339,7 +32375,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (9 ms) +52: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) 52: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -32352,12 +32388,12 @@ 52: using another file format for your input. 52: 52: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -52: [----------] 4 tests from ModuleSupported/NoOptionalOutput (15 ms total) +52: [----------] 4 tests from ModuleSupported/NoOptionalOutput (6 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 64 tests from 19 test suites ran. (153 ms total) +52: [==========] 64 tests from 19 test suites ran. (113 ms total) 52: [ PASSED ] 64 tests. -52/81 Test #52: CoordinateIOTests .............................. Passed 0.18 sec +52/81 Test #52: CoordinateIOTests .............................. Passed 0.13 sec test 53 Start 53: TrajectoryAnalysisUnitTests @@ -32379,7 +32415,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesSimpleAngles (15 ms) +53: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) 53: [ RUN ] AngleModuleTest.ComputesDihedrals 53: Analyzed topology coordinates 53: @@ -32405,7 +32441,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms) +53: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) 53: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 53: Analyzed topology coordinates 53: @@ -32485,7 +32521,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) +53: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) 53: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 53: Analyzed topology coordinates 53: @@ -32512,7 +32548,7 @@ 53: using another file format for your input. 53: 53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -53: [----------] 11 tests from AngleModuleTest (41 ms total) +53: [----------] 11 tests from AngleModuleTest (17 ms total) 53: 53: [----------] 5 tests from ClustsizeTest 53: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -32523,7 +32559,7 @@ 53: Total number of atoms in clusters = 24 53: cmid: 2, cmax: 4, max_size: 6 53: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -53: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (9 ms) +53: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (0 ms) 53: [ RUN ] ClustsizeTest.NoMolShortCutoff 53: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 53: There is one group in the index @@ -32541,7 +32577,7 @@ 53: Total number of atoms in clusters = 8 53: cmid: 2, cmax: 4, max_size: 2 53: 50%100%cmid: 2, cmax: 6, max_size: 2 -53: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) +53: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (0 ms) 53: [ RUN ] ClustsizeTest.MolShortCutoff 53: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -32560,7 +32596,7 @@ 53: cmid: 2, cmax: 4, max_size: 2 53: 50%100%cmid: 2, cmax: 6, max_size: 2 53: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -53: [----------] 5 tests from ClustsizeTest (14 ms total) +53: [----------] 5 tests from ClustsizeTest (4 ms total) 53: 53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -32579,7 +32615,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (7 ms) +53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 53: Reading frames from gro file 'Test system', 8 atoms. 53: Reading frame 0 time 0.000 @@ -32595,7 +32631,7 @@ 53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (9 ms total) +53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) 53: 53: [----------] 4 tests from ConvertTrjModuleTest 53: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -32603,28 +32639,28 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 53: Reading frame 0 time 0.000 Last frame 0 time 0.000 53: Analyzed 1 frames, last time 0.000 -53: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (32 ms) +53: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) 53: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 53: Reading frame 0 time 0.000 Last frame 0 time 0.000 53: Analyzed 1 frames, last time 0.000 -53: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (13 ms) +53: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (4 ms) 53: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 53: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 53: Reading frame 1 time 0.000 Last frame 1 time 0.000 53: Analyzed 2 frames, last time 0.000 -53: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (4 ms) +53: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (0 ms) 53: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 53: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 53: Reading frame 1 time 0.000 Last frame 1 time 0.000 53: Analyzed 2 frames, last time 0.000 -53: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (8 ms) -53: [----------] 4 tests from ConvertTrjModuleTest (58 ms total) +53: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (0 ms) +53: [----------] 4 tests from ConvertTrjModuleTest (12 ms total) 53: 53: [----------] 6 tests from DistanceModuleTest 53: [ RUN ] DistanceModuleTest.ComputesDistances @@ -32681,7 +32717,7 @@ 53: Number of samples: 3 53: Average distance: 1.72076 nm 53: Standard deviation: 1.24839 nm -53: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) +53: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 53: Analyzed topology coordinates 53: @@ -32698,7 +32734,7 @@ 53: Number of samples: 2 53: Average distance: 1.00000 nm 53: Standard deviation: 0.00000 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (16 ms) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (4 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 53: Analyzed topology coordinates 53: @@ -32715,7 +32751,7 @@ 53: Number of samples: 2 53: Average distance: 1.00000 nm 53: Standard deviation: 0.00000 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (8 ms) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (4 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 53: Analyzed topology coordinates 53: @@ -32732,8 +32768,8 @@ 53: Number of samples: 10 53: Average distance: 1.82913 nm 53: Standard deviation: 0.78478 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (22 ms) -53: [----------] 6 tests from DistanceModuleTest (55 ms total) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms) +53: [----------] 6 tests from DistanceModuleTest (21 ms total) 53: 53: [----------] 2 tests from ExtractClusterModuleTest 53: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -32741,13 +32777,13 @@ 53: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 53: Analyzed 26 frames, last time 0.050 53: There are 8 clusters containing 26 structures, highest framenr is 25 -53: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (10 ms) +53: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) 53: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 53: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 53: Analyzed 26 frames, last time 0.050 53: There are 8 clusters containing 26 structures, highest framenr is 25 -53: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (5 ms) -53: [----------] 2 tests from ExtractClusterModuleTest (16 ms total) +53: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) +53: [----------] 2 tests from ExtractClusterModuleTest (2 ms total) 53: 53: [----------] 2 tests from FreeVolumeModuleTest 53: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -32813,7 +32849,7 @@ 53: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 53: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 53: Fractional free volume 0.194 +/- 0.000 -53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (121 ms) +53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (42 ms) 53: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -32867,8 +32903,8 @@ 53: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 53: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 53: Fractional free volume 0.200 +/- 0.000 -53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (96 ms) -53: [----------] 2 tests from FreeVolumeModuleTest (218 ms total) +53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (42 ms) +53: [----------] 2 tests from FreeVolumeModuleTest (85 ms total) 53: 53: [----------] 11 tests from MsdModuleTest 53: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -32884,7 +32920,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] MsdModuleTest.threeDimensionalDiffusion (10 ms) +53: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) 53: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 53: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 53: Analyzed 10 frames, last time 9.000 @@ -32963,7 +32999,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -1143243601 +53: Setting the LD random seed to -148678 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -32990,7 +33026,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.multipleGroupsWork (95 ms) +53: [ OK ] MsdModuleTest.multipleGroupsWork (13 ms) 53: [ RUN ] MsdModuleTest.trestartLessThanDt 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -33027,7 +33063,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -271197322 +53: Setting the LD random seed to -18879057 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -33054,7 +33090,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.trestartLessThanDt (25 ms) +53: [ OK ] MsdModuleTest.trestartLessThanDt (12 ms) 53: [ RUN ] MsdModuleTest.trestartGreaterThanDt 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -33091,7 +33127,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -14688713 +53: Setting the LD random seed to 2045247481 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -33118,7 +33154,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.trestartGreaterThanDt (38 ms) +53: [ OK ] MsdModuleTest.trestartGreaterThanDt (12 ms) 53: [ RUN ] MsdModuleTest.molTest 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -33155,7 +33191,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -1107558467 +53: Setting the LD random seed to -1181825 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -33182,7 +33218,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.molTest (35 ms) +53: [ OK ] MsdModuleTest.molTest (12 ms) 53: [ RUN ] MsdModuleTest.beginFit 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -33219,7 +33255,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -874908814 +53: Setting the LD random seed to -556294297 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -33246,7 +33282,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.beginFit (32 ms) +53: [ OK ] MsdModuleTest.beginFit (12 ms) 53: [ RUN ] MsdModuleTest.endFit 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -33283,7 +33319,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to 334429951 +53: Setting the LD random seed to 1809708734 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -33310,7 +33346,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.endFit (32 ms) +53: [ OK ] MsdModuleTest.endFit (11 ms) 53: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -33350,7 +33386,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to 2036579798 +53: Setting the LD random seed to -546319619 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -33377,8 +33413,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (37 ms) -53: [----------] 11 tests from MsdModuleTest (311 ms total) +53: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (12 ms) +53: [----------] 11 tests from MsdModuleTest (92 ms total) 53: 53: [----------] 9 tests from PairDistanceModuleTest 53: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -33393,7 +33429,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesAllDistances (9 ms) +53: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 53: Analyzed topology coordinates 53: @@ -33419,7 +33455,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (9 ms) +53: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 53: Analyzed topology coordinates 53: @@ -33432,7 +33468,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (5 ms) +53: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -33458,7 +33494,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (5 ms) +53: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -33471,7 +33507,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (8 ms) +53: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) 53: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 53: Analyzed topology coordinates 53: @@ -33497,8 +33533,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (6 ms) -53: [----------] 9 tests from PairDistanceModuleTest (50 ms total) +53: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) +53: [----------] 9 tests from PairDistanceModuleTest (12 ms total) 53: 53: [----------] 5 tests from RdfModuleTest 53: [ RUN ] RdfModuleTest.BasicTest @@ -33513,12 +33549,12 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.BasicTest (42 ms) +53: [ OK ] RdfModuleTest.BasicTest (12 ms) 53: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 53: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 53: Reading frame 0 time 0.000 Last frame 0 time 0.000 53: Analyzed 1 frames, last time 0.000 -53: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (28 ms) +53: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (9 ms) 53: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 53: Analyzed topology coordinates 53: @@ -33531,7 +33567,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (37 ms) +53: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (13 ms) 53: [ RUN ] RdfModuleTest.CalculatesSurf 53: Analyzed topology coordinates 53: @@ -33544,7 +33580,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.CalculatesSurf (24 ms) +53: [ OK ] RdfModuleTest.CalculatesSurf (7 ms) 53: [ RUN ] RdfModuleTest.CalculatesXY 53: Analyzed topology coordinates 53: @@ -33557,8 +33593,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.CalculatesXY (42 ms) -53: [----------] 5 tests from RdfModuleTest (175 ms total) +53: [ OK ] RdfModuleTest.CalculatesXY (14 ms) +53: [----------] 5 tests from RdfModuleTest (57 ms total) 53: 53: [----------] 5 tests from SasaModuleTest 53: [ RUN ] SasaModuleTest.BasicTest @@ -33603,7 +33639,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.BasicTest (27 ms) +53: [ OK ] SasaModuleTest.BasicTest (5 ms) 53: [ RUN ] SasaModuleTest.HandlesSelectedResidues 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -33646,7 +33682,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesSelectedResidues (15 ms) +53: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) 53: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -33732,7 +33768,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (21 ms) +53: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) 53: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -33775,8 +33811,8 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (19 ms) -53: [----------] 5 tests from SasaModuleTest (87 ms total) +53: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) +53: [----------] 5 tests from SasaModuleTest (22 ms total) 53: 53: [----------] 8 tests from SelectModuleTest 53: [ RUN ] SelectModuleTest.BasicTest @@ -33808,7 +33844,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (10 ms) +53: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) 53: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 53: Reading frames from gro file 'Test system', 15 atoms. 53: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -33838,7 +33874,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (10 ms) +53: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) 53: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 53: Reading frames from gro file 'Test system', 15 atoms. 53: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -33866,7 +33902,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.NormalizesSizes (9 ms) +53: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 53: [ RUN ] SelectModuleTest.WritesResidueNumbers 53: Analyzed topology coordinates 53: @@ -33892,14 +33928,14 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.WritesResidueIndices (9 ms) -53: [----------] 8 tests from SelectModuleTest (47 ms total) +53: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) +53: [----------] 8 tests from SelectModuleTest (13 ms total) 53: 53: [----------] 10 tests from SurfaceAreaTest 53: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 53: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 53: [ RUN ] SurfaceAreaTest.ComputesTwoPoints -53: [ OK ] SurfaceAreaTest.ComputesTwoPoints (4 ms) +53: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) 53: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius 53: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) 53: [ RUN ] SurfaceAreaTest.SurfacePoints12 @@ -33915,8 +33951,8 @@ 53: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC 53: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 53: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -53: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (5 ms) -53: [----------] 10 tests from SurfaceAreaTest (12 ms total) +53: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) +53: [----------] 10 tests from SurfaceAreaTest (4 ms total) 53: 53: [----------] 4 tests from TopologyInformation 53: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -33944,7 +33980,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TopologyInformation.WorksWithPdbFile (9 ms) +53: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) 53: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -33977,7 +34013,7 @@ 53: There were 4 notes 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -53: Setting the LD random seed to -737590 +53: Setting the LD random seed to -1611976721 53: 53: Generated 330891 of the 330891 non-bonded parameter combinations 53: @@ -33989,8 +34025,8 @@ 53: Analysing Protein... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (410 ms) -53: [----------] 4 tests from TopologyInformation (421 ms total) +53: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (156 ms) +53: [----------] 4 tests from TopologyInformation (160 ms total) 53: 53: [----------] 4 tests from TrajectoryModuleTest 53: [ RUN ] TrajectoryModuleTest.BasicTest @@ -34007,7 +34043,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryModuleTest.BasicTest (9 ms) +53: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) 53: [ RUN ] TrajectoryModuleTest.PlotsXOnly 53: Reading frames from gro file 'Test system', 15 atoms. 53: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -34037,7 +34073,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (9 ms) +53: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) 53: [ RUN ] TrajectoryModuleTest.HandlesNoForces 53: Reading frames from gro file 'Test system', 15 atoms. 53: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -34053,7 +34089,7 @@ 53: using another file format for your input. 53: 53: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -53: [----------] 4 tests from TrajectoryModuleTest (23 ms total) +53: [----------] 4 tests from TrajectoryModuleTest (6 ms total) 53: 53: [----------] 5 tests from UnionFinderTest 53: [ RUN ] UnionFinderTest.WorksEmpty @@ -34074,9 +34110,9 @@ 53: [----------] 1 test from MappedUnionFinderTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 96 tests from 17 test suites ran. (1545 ms total) +53: [==========] 96 tests from 17 test suites ran. (516 ms total) 53: [ PASSED ] 96 tests. -53/81 Test #53: TrajectoryAnalysisUnitTests .................... Passed 1.59 sec +53/81 Test #53: TrajectoryAnalysisUnitTests .................... Passed 0.53 sec test 54 Start 54: EnergyAnalysisUnitTests @@ -34094,8 +34130,8 @@ 54: 54: 54: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -54: [ OK ] DhdlTest.ExtractDhdl (40 ms) -54: [----------] 1 test from DhdlTest (41 ms total) +54: [ OK ] DhdlTest.ExtractDhdl (11 ms) +54: [----------] 1 test from DhdlTest (12 ms total) 54: 54: [----------] 1 test from OriresTest 54: [ RUN ] OriresTest.ExtractOrires @@ -34106,8 +34142,8 @@ 54: End your selection with 0 54: Selecting all 7 orientation restraints 54: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -54: [ OK ] OriresTest.ExtractOrires (60 ms) -54: [----------] 1 test from OriresTest (60 ms total) +54: [ OK ] OriresTest.ExtractOrires (14 ms) +54: [----------] 1 test from OriresTest (14 ms total) 54: 54: [----------] 3 tests from EnergyTest 54: [ RUN ] EnergyTest.ExtractEnergy @@ -34138,7 +34174,7 @@ 54: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 54: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 54: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -54: [ OK ] EnergyTest.ExtractEnergy (1 ms) +54: [ OK ] EnergyTest.ExtractEnergy (2 ms) 54: [ RUN ] EnergyTest.ExtractEnergyByNumber 54: Opened /build/reproducible-path/gromacs-2022.5/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 54: @@ -34167,7 +34203,7 @@ 54: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 54: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 54: Pres. DC -268.49 3 8.52175 13.2804 (bar) -54: [ OK ] EnergyTest.ExtractEnergyByNumber (6 ms) +54: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) 54: [ RUN ] EnergyTest.ExtractEnergyMixed 54: Opened /build/reproducible-path/gromacs-2022.5/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 54: @@ -34197,7 +34233,7 @@ 54: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 54: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 54: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -54: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) +54: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) 54: [----------] 3 tests from EnergyTest (8 ms total) 54: 54: [----------] 2 tests from ViscosityTest @@ -34222,7 +34258,7 @@ 54: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 54: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 54: Pressure 5.34371 4.1 605.307 -4.88771 (bar) -54: [ OK ] ViscosityTest.EinsteinViscosity (170 ms) +54: [ OK ] ViscosityTest.EinsteinViscosity (36 ms) 54: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 54: Opened /build/reproducible-path/gromacs-2022.5/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 54: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -34244,13 +34280,13 @@ 54: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 54: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 54: Pressure 5.34371 4.1 605.307 -4.88771 (bar) -54: [ OK ] ViscosityTest.EinsteinViscosityIntegral (143 ms) -54: [----------] 2 tests from ViscosityTest (313 ms total) +54: [ OK ] ViscosityTest.EinsteinViscosityIntegral (35 ms) +54: [----------] 2 tests from ViscosityTest (72 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 7 tests from 4 test suites ran. (424 ms total) +54: [==========] 7 tests from 4 test suites ran. (108 ms total) 54: [ PASSED ] 7 tests. -54/81 Test #54: EnergyAnalysisUnitTests ........................ Passed 0.46 sec +54/81 Test #54: EnergyAnalysisUnitTests ........................ Passed 0.13 sec test 55 Start 55: ToolUnitTests @@ -34289,7 +34325,7 @@ 55: 55: 55: There were 4 notes -55: Setting the LD random seed to 1073674171 +55: Setting the LD random seed to -20070921 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -34316,7 +34352,7 @@ 55: comm-mode = Linear 55: nstcomm = 100 55: bd-fric = 0 -55: ld-seed = 1073674171 +55: ld-seed = -20070921 55: emtol = 10 55: emstep = 0.01 55: niter = 20 @@ -37233,12 +37269,12 @@ 55: Compressed X: 156 (total 156 atoms) 55: Or. Res. Fit: 156 (total 156 atoms) 55: QMMM : 156 (total 156 atoms) -55: [ OK ] DumpTest.WorksWithTpr (18 ms) +55: [ OK ] DumpTest.WorksWithTpr (32 ms) 55: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -55: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -55: [----------] 2 tests from DumpTest (19 ms total) +55: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) +55: [----------] 2 tests from DumpTest (34 ms total) 55: 55: [----------] 3 tests from HelpwritingTest 55: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -37279,7 +37315,7 @@ 55: 55: 55: There were 4 notes -55: Setting the LD random seed to -143983911 +55: Setting the LD random seed to 1876425983 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -37349,7 +37385,7 @@ 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -55: Setting the LD random seed to -134368518 +55: Setting the LD random seed to -295708549 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -37397,7 +37433,7 @@ 55: Run end step 200000 55: Run end time 200 ps 55: -55: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (269 ms) +55: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (162 ms) 55: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -37431,7 +37467,7 @@ 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -55: Setting the LD random seed to -1090707613 +55: Setting the LD random seed to -168427533 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -37461,7 +37497,7 @@ 55: Run end step 100000 55: Run end time 100 ps 55: -55: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (316 ms) +55: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (171 ms) 55: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -37496,7 +37532,7 @@ 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 55: Setting nsteps to 102 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -55: Setting the LD random seed to -679530881 +55: Setting the LD random seed to -272633225 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -37525,8 +37561,8 @@ 55: Run end step 102 55: Run end time 0.102 ps 55: -55: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (296 ms) -55: [----------] 3 tests from ConvertTprTest (882 ms total) +55: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (263 ms) +55: [----------] 3 tests from ConvertTprTest (596 ms total) 55: 55: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -37713,8 +37749,8 @@ 55: Note that major changes are planned in future for trjconv, to improve usability and utility. 55: Select group for output 55: Selected 2: 'SecondWaterMolecule' -55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (8 ms) -55: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (12 ms total) +55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) +55: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (4 ms total) 55: 55: [----------] 30 tests from Works/TrjconvDumpTest 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -37842,7 +37878,7 @@ 55: 55: 55: Note that major changes are planned in future for trjconv, to improve usability and utility. -55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (0 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (2 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 55: Will write trr: Trajectory in portable xdr format 55: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -37863,7 +37899,7 @@ 55: 55: 55: Note that major changes are planned in future for trjconv, to improve usability and utility. -55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (4 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (0 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 55: Will write trr: Trajectory in portable xdr format 55: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -38080,12 +38116,12 @@ 55: 55: Note that major changes are planned in future for trjconv, to improve usability and utility. 55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -55: [----------] 30 tests from Works/TrjconvDumpTest (11 ms total) +55: [----------] 30 tests from Works/TrjconvDumpTest (9 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 54 tests from 6 test suites ran. (1643 ms total) +55: [==========] 54 tests from 6 test suites ran. (1016 ms total) 55: [ PASSED ] 54 tests. -55/81 Test #55: ToolUnitTests .................................. Passed 1.69 sec +55/81 Test #55: ToolUnitTests .................................. Passed 1.05 sec test 56 Start 56: FileIOTests @@ -38243,7 +38279,7 @@ 56: [----------] Global test environment tear-down 56: [==========] 42 tests from 10 test suites ran. (2 ms total) 56: [ PASSED ] 42 tests. -56/81 Test #56: FileIOTests .................................... Passed 0.04 sec +56/81 Test #56: FileIOTests .................................... Passed 0.02 sec test 57 Start 57: SelectionUnitTests @@ -38259,17 +38295,17 @@ 57: 57: [----------] 15 tests from IndexBlockTest 57: [ RUN ] IndexBlockTest.CreatesUnknownBlock -57: [ OK ] IndexBlockTest.CreatesUnknownBlock (6 ms) +57: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) 57: [ RUN ] IndexBlockTest.CreatesAtomBlock -57: [ OK ] IndexBlockTest.CreatesAtomBlock (3 ms) +57: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) 57: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology -57: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (3 ms) +57: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology 57: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology -57: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (3 ms) +57: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology -57: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (3 ms) +57: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesSingleBlock 57: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) 57: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive @@ -38288,32 +38324,32 @@ 57: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 57: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 57: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -57: [----------] 15 tests from IndexBlockTest (22 ms total) +57: [----------] 15 tests from IndexBlockTest (0 ms total) 57: 57: [----------] 11 tests from IndexMapTest 57: [ RUN ] IndexMapTest.InitializesAtomBlock -57: [ OK ] IndexMapTest.InitializesAtomBlock (3 ms) +57: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom -57: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (3 ms) +57: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle 57: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue -57: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (3 ms) +57: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule -57: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (3 ms) +57: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll -57: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (3 ms) +57: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (0 ms) 57: [ RUN ] IndexMapTest.InitializesMoleculeBlock 57: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) 57: [ RUN ] IndexMapTest.MapsSingleBlock -57: [ OK ] IndexMapTest.MapsSingleBlock (3 ms) +57: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 57: [ RUN ] IndexMapTest.MapsResidueBlocks 57: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 57: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 57: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 57: [ RUN ] IndexMapTest.HandlesMultipleRequests -57: [ OK ] IndexMapTest.HandlesMultipleRequests (3 ms) -57: [----------] 11 tests from IndexMapTest (28 ms total) +57: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) +57: [----------] 11 tests from IndexMapTest (2 ms total) 57: 57: [----------] 3 tests from IndexGroupsAndNamesTest 57: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -38326,23 +38362,23 @@ 57: 57: [----------] 15 tests from NeighborhoodSearchTest 57: [ RUN ] NeighborhoodSearchTest.SimpleSearch -57: [ OK ] NeighborhoodSearchTest.SimpleSearch (16 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearch (8 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -57: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (24 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (15 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchBox 57: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -57: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (12 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -57: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (10 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 57: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -57: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (5 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 57: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -57: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (52 ms) +57: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (42 ms) 57: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 57: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 57: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -38352,45 +38388,45 @@ 57: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 57: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -57: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (5 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 57: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -57: [----------] 15 tests from NeighborhoodSearchTest (121 ms total) +57: [----------] 15 tests from NeighborhoodSearchTest (95 ms total) 57: 57: [----------] 13 tests from PositionCalculationTest 57: [ RUN ] PositionCalculationTest.ComputesAtomPositions -57: [ OK ] PositionCalculationTest.ComputesAtomPositions (9 ms) +57: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex -57: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (7 ms) +57: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 57: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions -57: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (3 ms) +57: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions -57: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (3 ms) +57: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions -57: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (3 ms) +57: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole -57: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (3 ms) +57: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax 57: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesPositionMask -57: [ OK ] PositionCalculationTest.ComputesPositionMask (3 ms) +57: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 57: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms -57: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (3 ms) +57: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) 57: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 -57: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (3 ms) +57: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 57: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations 57: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 57: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 57: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -57: [----------] 13 tests from PositionCalculationTest (45 ms total) +57: [----------] 13 tests from PositionCalculationTest (1 ms total) 57: 57: [----------] 33 tests from SelectionCollectionTest 57: [ RUN ] SelectionCollectionTest.HandlesNoSelections 57: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType -57: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) +57: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (8 ms) 57: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 57: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry @@ -38416,7 +38452,7 @@ 57: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 57: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReference -57: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (4 ms) +57: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed 57: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup @@ -38452,16 +38488,16 @@ 57: [ RUN ] SelectionCollectionTest.CanCopyEmptyCollection 57: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 57: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately -57: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (8 ms) -57: [----------] 33 tests from SelectionCollectionTest (19 ms total) +57: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) +57: [----------] 33 tests from SelectionCollectionTest (14 ms total) 57: 57: [----------] 14 tests from SelectionCollectionInteractiveTest 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput -57: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (4 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 57: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput -57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (7 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 57: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups @@ -38473,18 +38509,18 @@ 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus 57: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus -57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (8 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline -57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (5 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 57: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine -57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (7 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -57: [----------] 14 tests from SelectionCollectionInteractiveTest (28 ms total) +57: [----------] 14 tests from SelectionCollectionInteractiveTest (11 ms total) 57: 57: [----------] 70 tests from SelectionCollectionDataTest 57: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -38494,7 +38530,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesResnr 57: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesResIndex -57: [ OK ] SelectionCollectionDataTest.HandlesResIndex (6 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 57: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesAtomname @@ -38506,7 +38542,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesChain 57: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMass -57: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesMass (8 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesCharge 57: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc @@ -38524,7 +38560,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 57: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName -57: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (6 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords 57: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword @@ -38534,13 +38570,13 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 57: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -57: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (7 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -57: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (7 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -57: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (7 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (9 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -57: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 57: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 57: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology @@ -38552,9 +38588,9 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections 57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed -57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (4 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -57: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 57: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions @@ -38574,7 +38610,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 57: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean -57: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (4 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (8 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters 57: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions @@ -38584,7 +38620,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 57: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods -57: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (6 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 57: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic @@ -38620,14 +38656,14 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 57: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (5 ms) +57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) +57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 57: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (5 ms) -57: [----------] 70 tests from SelectionCollectionDataTest (92 ms total) +57: [----------] 70 tests from SelectionCollectionDataTest (71 ms total) 57: 57: [----------] 17 tests from SelectionOptionTest 57: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -38663,8 +38699,8 @@ 57: [ RUN ] SelectionOptionTest.HandlesDelayedOptionalSelection 57: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 57: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster -57: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (4 ms) -57: [----------] 17 tests from SelectionOptionTest (7 ms total) +57: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) +57: [----------] 17 tests from SelectionOptionTest (2 ms total) 57: 57: [----------] 9 tests from SelectionFileOptionTest 57: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -38678,19 +38714,19 @@ 57: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet 57: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (0 ms) 57: [ RUN ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile -57: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (0 ms) +57: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (8 ms) 57: [ RUN ] SelectionFileOptionTest.GivesErrorWithNoFile 57: [ OK ] SelectionFileOptionTest.GivesErrorWithNoFile (0 ms) 57: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile 57: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 57: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 57: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -57: [----------] 9 tests from SelectionFileOptionTest (1 ms total) +57: [----------] 9 tests from SelectionFileOptionTest (9 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 201 tests from 11 test suites ran. (368 ms total) +57: [==========] 201 tests from 11 test suites ran. (210 ms total) 57: [ PASSED ] 201 tests. -57/81 Test #57: SelectionUnitTests ............................. Passed 0.41 sec +57/81 Test #57: SelectionUnitTests ............................. Passed 0.23 sec test 58 Start 58: MdrunOutputTests @@ -38701,8 +38737,8 @@ 58: [----------] Global test environment set-up. 58: [----------] 1 test from MdrunTest 58: [ RUN ] MdrunTest.WritesHelp -58: [ OK ] MdrunTest.WritesHelp (22 ms) -58: [----------] 1 test from MdrunTest (22 ms total) +58: [ OK ] MdrunTest.WritesHelp (13 ms) +58: [----------] 1 test from MdrunTest (13 ms total) 58: 58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 58: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -38733,7 +38769,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc2' 58: 1 steps, 0.0 ps. -58: Setting the LD random seed to -34150401 +58: Setting the LD random seed to -1361092898 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -38753,10 +38789,13 @@ 58: 58: Writing final coordinates. 58: +58: NOTE: 11 % of the run time was spent in pair search, +58: you might want to increase nstlist (this has no effect on accuracy) +58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.063 0.032 199.6 +58: Time: 0.030 0.015 199.3 58: (ns/day) (hour/ns) -58: Performance: 5.466 4.390 +58: Performance: 11.595 2.070 58: Reading frame 0 time 0.000 58: # Atoms 6 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -38771,7 +38810,7 @@ 58: Forces 0 58: Box 2 0.001 58: Checking file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (65 ms) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (35 ms) 58: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 58: Generating 1-4 interactions: fudge = 0.5 58: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -38800,7 +38839,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc2' 58: 1 steps, 0.0 ps. -58: Setting the LD random seed to -283214354 +58: Setting the LD random seed to 753041251 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -38821,9 +38860,9 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.017 0.009 198.7 +58: Time: 0.006 0.003 195.8 58: (ns/day) (hour/ns) -58: Performance: 19.653 1.221 +58: Performance: 52.082 0.461 58: Reading frame 0 time 0.000 58: # Atoms 6 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -38838,7 +38877,7 @@ 58: Forces 0 58: Box 2 0.001 58: Checking file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (12 ms) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (7 ms) 58: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 58: Generating 1-4 interactions: fudge = 0.5 58: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -38867,7 +38906,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc2' 58: 1 steps, 0.0 ps. -58: Setting the LD random seed to -337780915 +58: Setting the LD random seed to -89135207 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -38887,13 +38926,13 @@ 58: 58: Writing final coordinates. 58: -58: NOTE: 49 % of the run time was spent in pair search, +58: NOTE: 15 % of the run time was spent in pair search, 58: you might want to increase nstlist (this has no effect on accuracy) 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.035 0.018 199.4 +58: Time: 0.022 0.011 199.0 58: (ns/day) (hour/ns) -58: Performance: 9.873 2.431 +58: Performance: 15.310 1.568 58: Reading frame 0 time 0.000 58: # Atoms 3 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -38908,8 +38947,8 @@ 58: Forces 0 58: Box 2 0.001 58: Checking file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (24 ms) -58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (102 ms total) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (20 ms) +58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (64 ms total) 58: 58: [----------] 2 tests from Argon12/OutputFiles 58: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -38960,10 +38999,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.166 0.083 199.9 +58: Time: 0.116 0.058 199.8 58: (ns/day) (hour/ns) -58: Performance: 17.638 1.361 -58: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (93 ms) +58: Performance: 25.263 0.950 +58: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (66 ms) 58: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -39012,11 +39051,11 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.180 0.090 199.9 +58: Time: 0.132 0.066 199.9 58: (ns/day) (hour/ns) -58: Performance: 16.351 1.468 -58: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (99 ms) -58: [----------] 2 tests from Argon12/OutputFiles (193 ms total) +58: Performance: 22.167 1.083 +58: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (73 ms) +58: [----------] 2 tests from Argon12/OutputFiles (140 ms total) 58: 58: [----------] 3 tests from MdrunCanWrite/Trajectories 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -39042,7 +39081,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 6 steps, 0.0 ps. -58: Setting the LD random seed to 1979694817 +58: Setting the LD random seed to -236995780 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -39065,7 +39104,7 @@ 58: Core t (s) Wall t (s) (%) 58: Time: 0.069 0.035 199.7 58: (ns/day) (hour/ns) -58: Performance: 17.440 1.376 +58: Performance: 17.447 1.376 58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (44 ms) 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 58: Number of degrees of freedom in T-Coupling group System is 12.00 @@ -39090,7 +39129,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 6 steps, 0.0 ps. -58: Setting the LD random seed to -218668063 +58: Setting the LD random seed to -67176626 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -39113,8 +39152,8 @@ 58: Core t (s) Wall t (s) (%) 58: Time: 0.067 0.034 199.7 58: (ns/day) (hour/ns) -58: Performance: 18.009 1.333 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (43 ms) +58: Performance: 17.942 1.338 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (42 ms) 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -39138,7 +39177,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 6 steps, 0.0 ps. -58: Setting the LD random seed to -134381829 +58: Setting the LD random seed to -445390857 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -39161,7 +39200,7 @@ 58: Core t (s) Wall t (s) (%) 58: Time: 0.066 0.033 199.7 58: (ns/day) (hour/ns) -58: Performance: 18.246 1.315 +58: Performance: 18.195 1.319 58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (42 ms) 58: [----------] 3 tests from MdrunCanWrite/Trajectories (129 ms total) 58: @@ -39189,7 +39228,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 2 steps, 0.0 ps. -58: Setting the LD random seed to -656577 +58: Setting the LD random seed to 1476375529 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -39209,13 +39248,10 @@ 58: 58: Writing final coordinates. 58: -58: NOTE: 18 % of the run time was spent in pair search, -58: you might want to increase nstlist (this has no effect on accuracy) -58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.036 0.018 199.4 +58: Time: 0.035 0.018 199.4 58: (ns/day) (hour/ns) -58: Performance: 14.184 1.692 +58: Performance: 14.739 1.628 58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (26 ms) 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 58: @@ -39250,7 +39286,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 2 steps, 0.0 ps. -58: Setting the LD random seed to -337117697 +58: Setting the LD random seed to -75661451 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -39271,10 +39307,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.035 0.018 199.4 +58: Time: 0.036 0.018 199.3 58: (ns/day) (hour/ns) -58: Performance: 14.678 1.635 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (26 ms) +58: Performance: 14.212 1.689 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (28 ms) 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -39298,7 +39334,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 2 steps, 0.0 ps. -58: Setting the LD random seed to -203166729 +58: Setting the LD random seed to 217030653 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -39319,16 +39355,16 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.032 0.016 199.5 +58: Time: 0.033 0.017 199.3 58: (ns/day) (hour/ns) -58: Performance: 16.065 1.494 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (24 ms) -58: [----------] 3 tests from MdrunCanWrite/NptTrajectories (77 ms total) +58: Performance: 15.540 1.544 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (25 ms) +58: [----------] 3 tests from MdrunCanWrite/NptTrajectories (80 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 12 tests from 5 test suites ran. (558 ms total) +58: [==========] 12 tests from 5 test suites ran. (459 ms total) 58: [ PASSED ] 12 tests. -58/81 Test #58: MdrunOutputTests ............................... Passed 0.59 sec +58/81 Test #58: MdrunOutputTests ............................... Passed 0.48 sec test 59 Start 59: MdrunModulesTests @@ -39364,14 +39400,14 @@ 59: Maximum force = 4.5099888e+03 on atom 3 59: Norm of force = 1.6816850e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -620497953 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1216585743 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (36 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (44 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -39398,18 +39434,18 @@ 59: Maximum force = 7.3954834e+03 on atom 2 59: Norm of force = 2.7825089e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -567873364 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -671646849 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (4 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (107 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 59: 59: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1124:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/master/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (19 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (15 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -39438,18 +39474,18 @@ 59: Maximum force = 7.4724795e+03 on atom 2 59: Norm of force = 2.7758003e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -524763 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -142619661 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (7 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (12 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 59: 59: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1124:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/master/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (20 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (7 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -39476,14 +39512,14 @@ 59: Maximum force = 4.5099888e+03 on atom 3 59: Norm of force = 1.6816850e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1610602231 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -541857291 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (7 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (3 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -39510,23 +39546,23 @@ 59: Maximum force = 6.7827656e+03 on atom 2 59: Norm of force = 1.9608866e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -278150154 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 931131903 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (3 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (26 ms) 59: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 59: 59: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1124:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/master/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -59: Setting the LD random seed to -1375846404 +59: Setting the LD random seed to -429069 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' -59: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (16 ms) +59: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (13 ms) 59: [ RUN ] DensityFittingTest.CheckpointWorks 59: 59: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -39552,7 +39588,7 @@ 59: Consider using -pin on (and -pinoffset in case you run multiple jobs). 59: starting mdrun 'Argon' 59: 2 steps, 0.0 ps. -59: Setting the LD random seed to -882970625 +59: Setting the LD random seed to -18876552 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: @@ -39571,9 +39607,9 @@ 59: Writing final coordinates. 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.017 0.009 198.8 +59: Time: 0.037 0.018 199.6 59: (ns/day) (hour/ns) -59: Performance: 30.360 0.791 +59: Performance: 14.052 1.708 59: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 59: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 59: Can not increase nstlist because an NVE ensemble is used @@ -39591,13 +39627,16 @@ 59: 59: Writing final coordinates. 59: +59: NOTE: 30 % of the run time was spent in pair search, +59: you might want to increase nstlist (this has no effect on accuracy) +59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.016 0.008 198.7 +59: Time: 0.046 0.023 199.7 59: (ns/day) (hour/ns) -59: Performance: 53.216 0.451 +59: Performance: 18.804 1.276 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (47 ms) -59: [----------] 9 tests from DensityFittingTest (164 ms total) +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (60 ms) +59: [----------] 9 tests from DensityFittingTest (292 ms total) 59: 59: [----------] 4 tests from MimicTest 59: [ RUN ] MimicTest.OneQuantumMol @@ -39636,15 +39675,15 @@ 59: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 59: Reading frame 0 time 0.000 Last frame 0 time 0.000 59: -59: NOTE: 64 % of the run time was spent in pair search, +59: NOTE: 48 % of the run time was spent in pair search, 59: you might want to increase nstlist (this has no effect on accuracy) 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.024 0.012 199.5 +59: Time: 0.007 0.004 199.0 59: (ns/day) (hour/ns) -59: Performance: 7.122 3.370 +59: Performance: 24.421 0.983 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1115852929 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1698627465 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -39653,7 +39692,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.OneQuantumMol (37 ms) +59: [ OK ] MimicTest.OneQuantumMol (8 ms) 59: [ RUN ] MimicTest.AllQuantumMol 59: 59: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -39690,15 +39729,15 @@ 59: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 59: Reading frame 0 time 0.000 Last frame 0 time 0.000 59: -59: NOTE: 19 % of the run time was spent in pair search, +59: NOTE: 47 % of the run time was spent in pair search, 59: you might want to increase nstlist (this has no effect on accuracy) 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.000 0.000 185.6 +59: Time: 0.007 0.004 198.8 59: (ns/day) (hour/ns) -59: Performance: 456.983 0.053 +59: Performance: 23.734 1.011 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1208109185 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -562303025 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -39707,7 +39746,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.AllQuantumMol (16 ms) +59: [ OK ] MimicTest.AllQuantumMol (9 ms) 59: [ RUN ] MimicTest.TwoQuantumMol 59: 59: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -39744,15 +39783,15 @@ 59: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 59: Reading frame 0 time 0.000 Last frame 0 time 0.000 59: -59: NOTE: 78 % of the run time was spent in pair search, +59: NOTE: 44 % of the run time was spent in pair search, 59: you might want to increase nstlist (this has no effect on accuracy) 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.018 0.009 199.3 +59: Time: 0.007 0.004 198.7 59: (ns/day) (hour/ns) -59: Performance: 9.530 2.518 +59: Performance: 23.038 1.042 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1098914889 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -84411146 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -39761,7 +39800,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.TwoQuantumMol (29 ms) +59: [ OK ] MimicTest.TwoQuantumMol (9 ms) 59: [ RUN ] MimicTest.BondCuts 59: 59: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -39798,12 +39837,15 @@ 59: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 59: Reading frame 0 time 0.000 Last frame 0 time 0.000 59: +59: NOTE: 39 % of the run time was spent in pair search, +59: you might want to increase nstlist (this has no effect on accuracy) +59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.056 0.028 199.8 +59: Time: 0.009 0.005 199.0 59: (ns/day) (hour/ns) -59: Performance: 3.083 7.784 +59: Performance: 18.189 1.319 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -69218947 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2027941406 59: 59: Generated 2211 of the 2211 non-bonded parameter combinations 59: @@ -39820,8 +39862,8 @@ 59: Note that mdrun will redetermine rlist based on the actual pair-list setup 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.BondCuts (81 ms) -59: [----------] 4 tests from MimicTest (168 ms total) +59: [ OK ] MimicTest.BondCuts (16 ms) +59: [----------] 4 tests from MimicTest (43 ms total) 59: 59: [----------] 2 tests from WithIntegrator/ImdTest 59: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -39859,11 +39901,11 @@ 59: IMD: Pulling from IMD remote is enabled (-imdpull). 59: IMD: Setting port for connection requests to 0. 59: IMD: Setting up incoming socket. -59: IMD: Listening for IMD connection on port 55921. +59: IMD: Listening for IMD connection on port 56603. 59: IMD: -imdwait not set, starting simulation. 59: starting mdrun 'Glycine' 59: 2 steps, 0.0 ps. -59: Setting the LD random seed to 2126495742 +59: Setting the LD random seed to -1618102275 59: 59: Generated 20503 of the 20503 non-bonded parameter combinations 59: @@ -39883,14 +39925,14 @@ 59: 59: Writing final coordinates. 59: -59: NOTE: 12 % of the run time was spent in pair search, +59: NOTE: 10 % of the run time was spent in pair search, 59: you might want to increase nstlist (this has no effect on accuracy) 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.072 0.036 199.6 +59: Time: 0.033 0.016 199.2 59: (ns/day) (hour/ns) -59: Performance: 14.367 1.671 -59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (249 ms) +59: Performance: 31.682 0.758 +59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (77 ms) 59: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 59: 59: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -39922,7 +39964,7 @@ 59: IMD: Pulling from IMD remote is enabled (-imdpull). 59: IMD: Setting port for connection requests to 0. 59: IMD: Setting up incoming socket. -59: IMD: Listening for IMD connection on port 39069. +59: IMD: Listening for IMD connection on port 50623. 59: IMD: -imdwait not set, starting simulation. 59: 59: Steepest Descents: @@ -39938,7 +39980,7 @@ 59: Potential Energy = 1.1977061e+03 59: Maximum force = 1.7794875e+04 on atom 9 59: Norm of force = 7.8732895e+03 -59: Setting the LD random seed to 2070659830 +59: Setting the LD random seed to -1107397284 59: 59: Generated 20503 of the 20503 non-bonded parameter combinations 59: @@ -39947,13 +39989,13 @@ 59: Excluding 3 bonded neighbours molecule type 'Glycine' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (192 ms) -59: [----------] 2 tests from WithIntegrator/ImdTest (441 ms total) +59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (60 ms) +59: [----------] 2 tests from WithIntegrator/ImdTest (137 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 15 tests from 3 test suites ran. (804 ms total) +59: [==========] 15 tests from 3 test suites ran. (504 ms total) 59: [ PASSED ] 15 tests. -59/81 Test #59: MdrunModulesTests .............................. Passed 0.84 sec +59/81 Test #59: MdrunModulesTests .............................. Passed 0.53 sec test 60 Start 60: MdrunIOTests @@ -39983,7 +40025,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to -1096557058 +60: Setting the LD random seed to 1971318271 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -40000,7 +40042,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] GromppTest.EmptyMdpFileWorks (2 ms) +60: [ OK ] GromppTest.EmptyMdpFileWorks (10 ms) 60: [ RUN ] GromppTest.SimulatedAnnealingWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -40027,7 +40069,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to -1549874513 +60: Setting the LD random seed to -1258357377 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -40044,7 +40086,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] GromppTest.SimulatedAnnealingWorks (6 ms) +60: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) 60: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -40077,7 +40119,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to -337911043 +60: Setting the LD random seed to -939789717 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -40094,7 +40136,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (1 ms) +60: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (10 ms) 60: [ RUN ] GromppTest.ValidTransformationCoord 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -40122,7 +40164,7 @@ 60: 2 3 2 0.613 nm 0.000 nm 60: 60: There were 3 notes -60: Setting the LD random seed to 1845358571 +60: Setting the LD random seed to 1808787247 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -40139,7 +40181,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] GromppTest.ValidTransformationCoord (36 ms) +60: [ OK ] GromppTest.ValidTransformationCoord (31 ms) 60: [ RUN ] GromppTest.InvalidTransformationCoord 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -40164,7 +40206,7 @@ 60: 1 3 5 60: 2 3 2 0.613 nm 0.000 nm 60: 1 3 5 -60: 2 3 2 Setting the LD random seed to 2076436273 +60: 2 3 2 Setting the LD random seed to -545317257 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -40179,8 +40221,8 @@ 60: Set rlist, assuming 4x4 atom pair-list, to 1.056 nm, buffer size 0.056 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup -60: [ OK ] GromppTest.InvalidTransformationCoord (16 ms) -60: [----------] 5 tests from GromppTest (63 ms total) +60: [ OK ] GromppTest.InvalidTransformationCoord (5 ms) +60: [----------] 5 tests from GromppTest (59 ms total) 60: 60: [----------] 6 tests from MdrunTerminationTest 60: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -40207,7 +40249,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to -1142444297 +60: Setting the LD random seed to 2112749567 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -40228,9 +40270,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.080 0.040 199.7 +60: Time: 0.048 0.024 199.5 60: (ns/day) (hour/ns) -60: Performance: 6.468 3.710 +60: Performance: 10.785 2.225 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 4 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -40266,14 +40308,11 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 33 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.219 0.109 199.9 +60: Time: 0.047 0.024 199.5 60: (ns/day) (hour/ns) -60: Performance: 2.368 10.137 -60: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (253 ms) +60: Performance: 10.967 2.188 +60: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (102 ms) 60: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -40300,7 +40339,7 @@ 60: 100 steps, 0.1 ps. 60: 60: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps -60: Setting the LD random seed to -570999873 +60: Setting the LD random seed to 994023095 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -40318,13 +40357,13 @@ 60: 60: This run will generate roughly 0 Mb of data 60: -60: NOTE: 36 % of the run time was spent in pair search, +60: NOTE: 27 % of the run time was spent in pair search, 60: you might want to increase nstlist (this has no effect on accuracy) 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.049 0.024 199.6 +60: Time: 0.240 0.120 199.9 60: (ns/day) (hour/ns) -60: Performance: 7.086 3.387 +60: Performance: 1.439 16.679 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 102 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -40361,10 +40400,10 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 1.041 0.521 200.0 +60: Time: 0.766 0.383 200.0 60: (ns/day) (hour/ns) -60: Performance: 16.921 1.418 -60: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (567 ms) +60: Performance: 23.015 1.043 +60: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (586 ms) 60: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -40389,7 +40428,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to -71304193 +60: Setting the LD random seed to -347102101 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -40409,13 +40448,13 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 11 % of the run time was spent in pair search, +60: NOTE: 46 % of the run time was spent in pair search, 60: you might want to increase nstlist (this has no effect on accuracy) 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.030 0.015 199.2 +60: Time: 0.004 0.002 196.1 60: (ns/day) (hour/ns) -60: Performance: 17.473 1.374 +60: Performance: 138.123 0.174 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 4 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -40451,13 +40490,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 13 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.026 0.013 199.4 +60: Time: 0.001 0.000 191.3 60: (ns/day) (hour/ns) -60: Performance: 19.628 1.223 +60: Performance: 564.467 0.043 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 6 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -40493,13 +40529,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 13 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.024 0.012 199.4 +60: Time: 0.001 0.000 190.6 60: (ns/day) (hour/ns) -60: Performance: 21.178 1.133 +60: Performance: 606.000 0.040 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 8 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -40535,13 +40568,13 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 13 % of the run time was spent in pair search, +60: NOTE: 10 % of the run time was spent in pair search, 60: you might want to increase nstlist (this has no effect on accuracy) 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.025 0.013 199.3 +60: Time: 0.001 0.001 194.0 60: (ns/day) (hour/ns) -60: Performance: 20.728 1.158 +60: Performance: 377.881 0.064 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 60: @@ -40556,14 +40589,14 @@ 60: starting mdrun 'spc2' 60: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 60: -60: NOTE: 31 % of the run time was spent in pair search, +60: NOTE: 20 % of the run time was spent in pair search, 60: you might want to increase nstlist (this has no effect on accuracy) 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.011 0.005 199.0 +60: Time: 0.000 0.000 167.9 60: (ns/day) (hour/ns) -60: Performance: 16.268 1.475 -60: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (80 ms) +60: Performance: 786.091 0.031 +60: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (17 ms) 60: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -40588,7 +40621,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to -327843 +60: Setting the LD random seed to -538517543 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -40609,9 +40642,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.035 0.018 199.5 +60: Time: 0.064 0.032 199.6 60: (ns/day) (hour/ns) -60: Performance: 14.612 1.642 +60: Performance: 8.136 2.950 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 4 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -40647,11 +40680,14 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 37 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.054 0.027 199.7 +60: Time: 0.009 0.004 198.2 60: (ns/day) (hour/ns) -60: Performance: 16.033 1.497 -60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (67 ms) +60: Performance: 96.513 0.249 +60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (104 ms) 60: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -40676,7 +40712,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to -1343793281 +60: Setting the LD random seed to -536920954 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -40696,13 +40732,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 23 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.042 0.021 199.6 +60: Time: 0.006 0.003 197.5 60: (ns/day) (hour/ns) -60: Performance: 12.370 1.940 +60: Performance: 88.828 0.270 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 4 60: Input file: @@ -40722,7 +40755,7 @@ 60: Run end step 4 60: Run end time 0.004 ps 60: -60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (31 ms) +60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (6 ms) 60: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -40747,7 +40780,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to -6881362 +60: Setting the LD random seed to -524625 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -40768,9 +40801,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.036 0.018 199.5 +60: Time: 0.001 0.000 184.6 60: (ns/day) (hour/ns) -60: Performance: 14.226 1.687 +60: Performance: 645.584 0.037 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 4 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -40806,15 +40839,12 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 10 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.032 0.016 199.6 +60: Time: 0.004 0.002 197.5 60: (ns/day) (hour/ns) -60: Performance: 15.957 1.504 -60: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (52 ms) -60: [----------] 6 tests from MdrunTerminationTest (1053 ms total) +60: Performance: 124.432 0.193 +60: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (11 ms) +60: [----------] 6 tests from MdrunTerminationTest (829 ms total) 60: 60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 60: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -40873,14 +40903,17 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 26 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.176 0.088 199.9 +60: Time: 0.014 0.007 198.9 60: (ns/day) (hour/ns) -60: Performance: 16.642 1.442 +60: Performance: 208.855 0.115 60: trr version: GMX_trn_file (single precision) 60: 60: -60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (99 ms) +60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (14 ms) 60: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -40937,17 +40970,14 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 10 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.226 0.113 199.9 +60: Time: 0.002 0.001 194.8 60: (ns/day) (hour/ns) -60: Performance: 12.969 1.851 +60: Performance: 1660.537 0.014 60: 60: -60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (122 ms) -60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (222 ms total) +60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (4 ms) +60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (19 ms total) 60: 60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -41029,9 +41059,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.161 0.080 199.9 +60: Time: 0.006 0.003 197.5 60: (ns/day) (hour/ns) -60: Performance: 18.266 1.314 +60: Performance: 452.154 0.053 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -41048,9 +41078,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.096 0.048 199.8 +60: Time: 0.001 0.001 189.9 60: (ns/day) (hour/ns) -60: Performance: 16.117 1.489 +60: Performance: 1162.327 0.021 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -41066,14 +41096,17 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 20 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.085 0.043 199.8 +60: Time: 0.001 0.001 192.0 60: (ns/day) (hour/ns) -60: Performance: 18.272 1.313 +60: Performance: 1053.113 0.023 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (195 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -41153,9 +41186,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.189 0.095 199.9 +60: Time: 0.003 0.001 195.7 60: (ns/day) (hour/ns) -60: Performance: 15.512 1.547 +60: Performance: 1149.150 0.021 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -41171,10 +41204,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 13 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.103 0.051 199.9 +60: Time: 0.002 0.001 194.4 60: (ns/day) (hour/ns) -60: Performance: 15.132 1.586 +60: Performance: 822.570 0.029 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -41190,14 +41226,17 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 12 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.092 0.046 199.8 +60: Time: 0.002 0.001 191.3 60: (ns/day) (hour/ns) -60: Performance: 16.934 1.417 +60: Performance: 932.121 0.026 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (221 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -41266,9 +41305,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.163 0.082 199.9 +60: Time: 0.002 0.001 193.4 60: (ns/day) (hour/ns) -60: Performance: 17.972 1.335 +60: Performance: 1497.835 0.016 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 60: @@ -41285,10 +41324,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 10 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.080 0.040 199.8 +60: Time: 0.001 0.001 192.0 60: (ns/day) (hour/ns) -60: Performance: 19.323 1.242 +60: Performance: 1289.637 0.019 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 60: @@ -41305,14 +41347,17 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 10 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.082 0.041 199.8 +60: Time: 0.001 0.001 191.8 60: (ns/day) (hour/ns) -60: Performance: 19.041 1.260 +60: Performance: 1392.015 0.017 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (187 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -41381,9 +41426,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.171 0.085 199.9 +60: Time: 0.001 0.001 192.9 60: (ns/day) (hour/ns) -60: Performance: 17.206 1.395 +60: Performance: 2113.411 0.011 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -41401,9 +41446,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.075 0.038 199.8 +60: Time: 0.001 0.001 190.7 60: (ns/day) (hour/ns) -60: Performance: 20.701 1.159 +60: Performance: 1174.466 0.020 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -41421,13 +41466,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.084 0.042 199.8 +60: Time: 0.062 0.031 199.7 60: (ns/day) (hour/ns) -60: Performance: 18.499 1.297 +60: Performance: 25.185 0.953 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (185 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (42 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -41525,9 +41570,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.131 0.065 199.8 +60: Time: 0.092 0.046 199.8 60: (ns/day) (hour/ns) -60: Performance: 22.436 1.070 +60: Performance: 31.989 0.750 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -41544,9 +41589,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.071 0.036 199.7 +60: Time: 0.002 0.001 191.5 60: (ns/day) (hour/ns) -60: Performance: 21.817 1.100 +60: Performance: 826.321 0.029 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -41563,13 +41608,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.074 0.037 199.7 +60: Time: 0.038 0.019 199.3 60: (ns/day) (hour/ns) -60: Performance: 20.869 1.150 +60: Performance: 40.709 0.590 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (160 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (82 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -41666,10 +41711,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 10 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.168 0.084 199.9 +60: Time: 0.033 0.017 199.6 60: (ns/day) (hour/ns) -60: Performance: 17.438 1.376 +60: Performance: 88.685 0.271 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -41686,9 +41734,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.090 0.045 199.9 +60: Time: 0.002 0.001 193.7 60: (ns/day) (hour/ns) -60: Performance: 17.290 1.388 +60: Performance: 868.573 0.028 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -41705,13 +41753,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.086 0.043 199.8 +60: Time: 0.002 0.001 190.5 60: (ns/day) (hour/ns) -60: Performance: 18.130 1.324 +60: Performance: 861.688 0.028 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (190 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (33 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -41798,9 +41846,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.131 0.066 199.8 +60: Time: 0.002 0.001 193.5 60: (ns/day) (hour/ns) -60: Performance: 22.411 1.071 +60: Performance: 1722.761 0.014 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.731 to 0.816 60: @@ -41818,9 +41866,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.070 0.035 199.7 +60: Time: 0.043 0.021 199.7 60: (ns/day) (hour/ns) -60: Performance: 22.173 1.082 +60: Performance: 36.257 0.662 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.731 to 0.816 60: @@ -41837,14 +41885,17 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 18 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.070 0.035 199.7 +60: Time: 0.019 0.009 199.3 60: (ns/day) (hour/ns) -60: Performance: 22.068 1.088 +60: Performance: 82.382 0.291 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (156 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (44 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -41931,9 +41982,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.163 0.081 199.9 +60: Time: 0.001 0.001 192.1 60: (ns/day) (hour/ns) -60: Performance: 18.026 1.331 +60: Performance: 2076.371 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 40, rlist from 0.754 to 1.017 60: @@ -41951,9 +42002,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.085 0.043 199.8 +60: Time: 0.016 0.008 198.8 60: (ns/day) (hour/ns) -60: Performance: 18.275 1.313 +60: Performance: 96.070 0.250 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 40, rlist from 0.754 to 1.017 60: @@ -41971,13 +42022,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.085 0.043 199.8 +60: Time: 0.038 0.019 199.6 60: (ns/day) (hour/ns) -60: Performance: 18.259 1.314 +60: Performance: 40.532 0.592 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (189 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (105 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -42119,9 +42170,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.410 0.205 199.9 +60: Time: 0.003 0.002 194.1 60: (ns/day) (hour/ns) -60: Performance: 7.161 3.351 +60: Performance: 860.058 0.028 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -42138,9 +42189,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.218 0.109 199.9 +60: Time: 0.002 0.001 190.4 60: (ns/day) (hour/ns) -60: Performance: 7.144 3.359 +60: Performance: 829.685 0.029 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -42157,13 +42208,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.217 0.109 199.9 +60: Time: 0.002 0.001 190.8 60: (ns/day) (hour/ns) -60: Performance: 7.149 3.357 +60: Performance: 816.598 0.029 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (490 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (22 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -42305,9 +42356,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.489 0.245 199.9 +60: Time: 0.004 0.002 195.4 60: (ns/day) (hour/ns) -60: Performance: 6.000 4.000 +60: Performance: 732.358 0.033 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -42324,9 +42375,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.259 0.130 199.9 +60: Time: 0.017 0.009 198.8 60: (ns/day) (hour/ns) -60: Performance: 6.000 4.000 +60: Performance: 88.828 0.270 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -42343,13 +42394,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.253 0.127 199.9 +60: Time: 0.051 0.026 199.5 60: (ns/day) (hour/ns) -60: Performance: 6.136 3.911 +60: Performance: 30.335 0.791 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (561 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (60 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -42480,9 +42531,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.418 0.209 199.9 +60: Time: 0.095 0.047 199.7 60: (ns/day) (hour/ns) -60: Performance: 7.033 3.413 +60: Performance: 30.967 0.775 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.744 to 0.868 60: @@ -42500,9 +42551,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.217 0.109 199.9 +60: Time: 0.029 0.015 199.1 60: (ns/day) (hour/ns) -60: Performance: 7.162 3.351 +60: Performance: 52.980 0.453 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.744 to 0.868 60: @@ -42520,13 +42571,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.218 0.109 199.9 +60: Time: 0.142 0.071 199.9 60: (ns/day) (hour/ns) -60: Performance: 7.118 3.372 +60: Performance: 10.921 2.198 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (490 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (203 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -42657,9 +42708,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.655 0.328 200.0 +60: Time: 0.005 0.002 196.2 60: (ns/day) (hour/ns) -60: Performance: 4.481 5.355 +60: Performance: 617.975 0.039 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 40, rlist from 0.726 to 0.869 60: @@ -42677,9 +42728,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.348 0.174 199.9 +60: Time: 0.003 0.002 194.5 60: (ns/day) (hour/ns) -60: Performance: 4.471 5.368 +60: Performance: 500.459 0.048 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 40, rlist from 0.726 to 0.869 60: @@ -42697,14 +42748,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.344 0.172 199.9 +60: Time: 0.002 0.001 193.5 60: (ns/day) (hour/ns) -60: Performance: 4.521 5.309 +60: Performance: 634.408 0.038 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (747 ms) -60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (3776 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (31 ms) +60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (662 ms total) 60: 60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -42816,9 +42867,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.249 0.125 199.9 +60: Time: 0.015 0.008 198.1 60: (ns/day) (hour/ns) -60: Performance: 11.793 2.035 +60: Performance: 190.689 0.126 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -42835,9 +42886,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.132 0.066 199.8 +60: Time: 0.009 0.005 197.0 60: (ns/day) (hour/ns) -60: Performance: 11.778 2.038 +60: Performance: 168.318 0.143 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -42854,13 +42905,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.115 0.058 199.8 +60: Time: 0.002 0.001 191.3 60: (ns/day) (hour/ns) -60: Performance: 13.452 1.784 +60: Performance: 644.054 0.037 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (309 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (41 ms) 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -42970,9 +43021,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.224 0.112 199.9 +60: Time: 0.006 0.003 197.4 60: (ns/day) (hour/ns) -60: Performance: 13.133 1.827 +60: Performance: 493.875 0.049 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -42989,9 +43040,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.122 0.061 199.9 +60: Time: 0.003 0.002 195.5 60: (ns/day) (hour/ns) -60: Performance: 12.744 1.883 +60: Performance: 514.512 0.047 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -43008,13 +43059,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.117 0.058 199.7 +60: Time: 0.003 0.002 190.1 60: (ns/day) (hour/ns) -60: Performance: 13.328 1.801 +60: Performance: 509.290 0.047 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (266 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (31 ms) 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -43113,9 +43164,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.176 0.088 199.9 +60: Time: 0.009 0.005 197.6 60: (ns/day) (hour/ns) -60: Performance: 16.661 1.440 +60: Performance: 319.351 0.075 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 60: @@ -43133,9 +43184,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.093 0.047 199.7 +60: Time: 0.002 0.001 192.8 60: (ns/day) (hour/ns) -60: Performance: 16.662 1.440 +60: Performance: 692.755 0.035 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 60: @@ -43153,13 +43204,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.094 0.047 199.7 +60: Time: 0.002 0.001 192.5 60: (ns/day) (hour/ns) -60: Performance: 16.606 1.445 +60: Performance: 683.035 0.035 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (231 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (38 ms) 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -43258,9 +43309,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.218 0.109 199.9 +60: Time: 0.004 0.002 195.1 60: (ns/day) (hour/ns) -60: Performance: 13.487 1.780 +60: Performance: 750.560 0.032 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 60: @@ -43278,9 +43329,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.118 0.059 199.8 +60: Time: 0.002 0.001 192.6 60: (ns/day) (hour/ns) -60: Performance: 13.131 1.828 +60: Performance: 669.298 0.036 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 60: @@ -43298,14 +43349,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.118 0.059 199.8 +60: Time: 0.002 0.001 191.9 60: (ns/day) (hour/ns) -60: Performance: 13.155 1.824 +60: Performance: 687.643 0.035 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (270 ms) -60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1077 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (31 ms) +60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (143 ms total) 60: 60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -43392,9 +43443,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.115 0.058 199.8 +60: Time: 0.001 0.001 190.5 60: (ns/day) (hour/ns) -60: Performance: 25.489 0.942 +60: Performance: 2278.326 0.011 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -43412,9 +43463,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.7 +60: Time: 0.001 0.000 188.0 60: (ns/day) (hour/ns) -60: Performance: 25.643 0.936 +60: Performance: 1589.420 0.015 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -43432,13 +43483,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.7 +60: Time: 0.001 0.001 189.0 60: (ns/day) (hour/ns) -60: Performance: 25.591 0.938 +60: Performance: 1529.063 0.016 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (137 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (9 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -43507,9 +43558,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.117 0.059 199.8 +60: Time: 0.001 0.001 190.7 60: (ns/day) (hour/ns) -60: Performance: 25.066 0.957 +60: Performance: 2320.374 0.010 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -43527,9 +43578,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.7 +60: Time: 0.001 0.001 184.3 60: (ns/day) (hour/ns) -60: Performance: 25.602 0.937 +60: Performance: 1434.884 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -43547,13 +43598,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.7 +60: Time: 0.001 0.001 189.4 60: (ns/day) (hour/ns) -60: Performance: 25.572 0.939 +60: Performance: 1429.851 0.017 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (139 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -43630,9 +43681,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.117 0.059 199.8 +60: Time: 0.001 0.001 190.5 60: (ns/day) (hour/ns) -60: Performance: 25.083 0.957 +60: Performance: 2226.452 0.011 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -43650,9 +43701,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.7 +60: Time: 0.001 0.001 188.5 60: (ns/day) (hour/ns) -60: Performance: 25.612 0.937 +60: Performance: 1452.780 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -43670,13 +43721,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.7 +60: Time: 0.001 0.001 188.7 60: (ns/day) (hour/ns) -60: Performance: 25.627 0.937 +60: Performance: 1393.204 0.017 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (139 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (23 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -43761,9 +43812,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.133 0.067 199.9 +60: Time: 0.002 0.001 194.1 60: (ns/day) (hour/ns) -60: Performance: 22.054 1.088 +60: Performance: 1675.896 0.014 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -43781,9 +43832,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.070 0.035 199.8 +60: Time: 0.001 0.001 192.4 60: (ns/day) (hour/ns) -60: Performance: 22.279 1.077 +60: Performance: 1075.335 0.022 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -43801,13 +43852,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.068 0.034 199.6 +60: Time: 0.001 0.001 188.9 60: (ns/day) (hour/ns) -60: Performance: 22.879 1.049 +60: Performance: 1001.379 0.024 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (153 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (13 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -43876,9 +43927,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.134 0.067 199.9 +60: Time: 0.002 0.001 194.1 60: (ns/day) (hour/ns) -60: Performance: 21.957 1.093 +60: Performance: 1714.610 0.014 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -43896,9 +43947,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.070 0.035 199.8 +60: Time: 0.001 0.001 192.9 60: (ns/day) (hour/ns) -60: Performance: 22.120 1.085 +60: Performance: 1087.889 0.022 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -43916,13 +43967,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.068 0.034 199.6 +60: Time: 0.001 0.001 188.3 60: (ns/day) (hour/ns) -60: Performance: 22.848 1.050 +60: Performance: 1021.130 0.024 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (153 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -43991,9 +44042,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.151 0.076 199.9 +60: Time: 0.002 0.001 194.8 60: (ns/day) (hour/ns) -60: Performance: 19.452 1.234 +60: Performance: 1522.638 0.016 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -44011,9 +44062,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.079 0.040 199.8 +60: Time: 0.002 0.001 193.6 60: (ns/day) (hour/ns) -60: Performance: 19.579 1.226 +60: Performance: 952.260 0.025 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -44031,14 +44082,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.077 0.039 199.7 +60: Time: 0.002 0.001 188.4 60: (ns/day) (hour/ns) -60: Performance: 20.190 1.189 +60: Performance: 929.200 0.026 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (171 ms) -60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact (895 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (12 ms) +60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact (81 ms total) 60: 60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -44140,9 +44191,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.122 0.061 199.8 +60: Time: 0.001 0.001 190.5 60: (ns/day) (hour/ns) -60: Performance: 23.976 1.001 +60: Performance: 2178.428 0.011 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -44159,9 +44210,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.068 0.034 199.7 +60: Time: 0.001 0.001 188.9 60: (ns/day) (hour/ns) -60: Performance: 22.687 1.058 +60: Performance: 1460.587 0.016 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -44178,13 +44229,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.069 0.035 199.7 +60: Time: 0.001 0.001 188.9 60: (ns/day) (hour/ns) -60: Performance: 22.488 1.067 +60: Performance: 1409.460 0.017 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (150 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -44264,9 +44315,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.117 0.058 199.8 +60: Time: 0.001 0.001 190.8 60: (ns/day) (hour/ns) -60: Performance: 25.112 0.956 +60: Performance: 2203.360 0.011 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -44282,13 +44333,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 10 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.065 0.032 199.7 +60: Time: 0.048 0.024 199.7 60: (ns/day) (hour/ns) -60: Performance: 24.011 1.000 +60: Performance: 32.033 0.749 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -44304,17 +44352,14 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 10 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.066 0.033 199.7 +60: Time: 0.001 0.001 188.3 60: (ns/day) (hour/ns) -60: Performance: 23.606 1.017 +60: Performance: 1356.693 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (142 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (36 ms) 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -44414,9 +44459,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.139 0.069 199.9 +60: Time: 0.002 0.001 194.8 60: (ns/day) (hour/ns) -60: Performance: 21.170 1.134 +60: Performance: 1515.521 0.016 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -44432,10 +44477,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 21 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.076 0.038 199.8 +60: Time: 0.016 0.008 199.2 60: (ns/day) (hour/ns) -60: Performance: 20.424 1.175 +60: Performance: 99.396 0.241 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -44452,13 +44500,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.076 0.038 199.7 +60: Time: 0.002 0.001 188.9 60: (ns/day) (hour/ns) -60: Performance: 20.448 1.174 +60: Performance: 964.367 0.025 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (164 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (20 ms) 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -44538,9 +44586,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.134 0.067 199.9 +60: Time: 0.002 0.001 194.7 60: (ns/day) (hour/ns) -60: Performance: 21.972 1.092 +60: Performance: 1684.603 0.014 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -44557,9 +44605,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.074 0.037 199.8 +60: Time: 0.001 0.001 193.1 60: (ns/day) (hour/ns) -60: Performance: 21.086 1.138 +60: Performance: 1098.885 0.022 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -44576,14 +44624,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.071 0.036 199.7 +60: Time: 0.001 0.001 189.0 60: (ns/day) (hour/ns) -60: Performance: 21.809 1.100 +60: Performance: 1012.571 0.024 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (157 ms) -60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact (615 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms) +60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact (79 ms total) 60: 60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -44686,9 +44734,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.122 0.061 199.8 +60: Time: 0.001 0.001 189.8 60: (ns/day) (hour/ns) -60: Performance: 24.148 0.994 +60: Performance: 2163.130 0.011 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -44706,9 +44754,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.032 199.7 +60: Time: 0.001 0.000 187.7 60: (ns/day) (hour/ns) -60: Performance: 24.634 0.974 +60: Performance: 1556.055 0.015 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -44726,13 +44774,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.031 199.7 +60: Time: 0.001 0.001 189.1 60: (ns/day) (hour/ns) -60: Performance: 24.700 0.972 +60: Performance: 1468.479 0.016 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (144 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (9 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -44817,9 +44865,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.122 0.061 199.8 +60: Time: 0.001 0.001 191.1 60: (ns/day) (hour/ns) -60: Performance: 24.078 0.997 +60: Performance: 2133.170 0.011 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -44837,9 +44885,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.062 0.031 199.7 +60: Time: 0.001 0.001 188.9 60: (ns/day) (hour/ns) -60: Performance: 25.185 0.953 +60: Performance: 1429.225 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -44857,13 +44905,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.6 +60: Time: 0.049 0.025 199.7 60: (ns/day) (hour/ns) -60: Performance: 25.571 0.939 +60: Performance: 31.654 0.758 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (140 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -44948,9 +44996,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.121 0.060 199.8 +60: Time: 0.055 0.028 199.7 60: (ns/day) (hour/ns) -60: Performance: 24.305 0.987 +60: Performance: 53.113 0.452 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -44968,9 +45016,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.090 0.045 199.7 +60: Time: 0.057 0.029 199.3 60: (ns/day) (hour/ns) -60: Performance: 17.238 1.392 +60: Performance: 27.151 0.884 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -44988,13 +45036,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.098 0.049 199.7 +60: Time: 0.003 0.002 186.2 60: (ns/day) (hour/ns) -60: Performance: 15.805 1.519 +60: Performance: 494.240 0.049 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (175 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (74 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -45083,9 +45131,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.149 0.075 199.8 +60: Time: 0.003 0.002 191.0 60: (ns/day) (hour/ns) -60: Performance: 19.698 1.218 +60: Performance: 831.951 0.029 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -45103,9 +45151,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.032 199.7 +60: Time: 0.002 0.001 179.2 60: (ns/day) (hour/ns) -60: Performance: 24.595 0.976 +60: Performance: 691.140 0.035 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -45123,13 +45171,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.032 199.7 +60: Time: 0.002 0.001 188.3 60: (ns/day) (hour/ns) -60: Performance: 24.616 0.975 +60: Performance: 681.607 0.035 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (161 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (25 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -45198,9 +45246,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.119 0.060 199.8 +60: Time: 0.002 0.001 186.9 60: (ns/day) (hour/ns) -60: Performance: 24.559 0.977 +60: Performance: 1159.969 0.021 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -45218,9 +45266,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.6 +60: Time: 0.002 0.001 186.9 60: (ns/day) (hour/ns) -60: Performance: 25.523 0.940 +60: Performance: 886.034 0.027 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -45238,13 +45286,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.6 +60: Time: 0.002 0.001 189.8 60: (ns/day) (hour/ns) -60: Performance: 25.645 0.936 +60: Performance: 730.784 0.033 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (140 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (19 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -45313,9 +45361,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.122 0.061 199.8 +60: Time: 0.004 0.002 194.2 60: (ns/day) (hour/ns) -60: Performance: 24.069 0.997 +60: Performance: 652.951 0.037 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -45333,9 +45381,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.066 0.033 199.7 +60: Time: 0.002 0.001 189.7 60: (ns/day) (hour/ns) -60: Performance: 23.496 1.021 +60: Performance: 741.922 0.032 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -45353,13 +45401,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.6 +60: Time: 0.002 0.001 190.2 60: (ns/day) (hour/ns) -60: Performance: 24.099 0.996 +60: Performance: 652.168 0.037 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (146 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (19 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -45456,9 +45504,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.124 0.062 199.8 +60: Time: 0.004 0.002 193.8 60: (ns/day) (hour/ns) -60: Performance: 23.604 1.017 +60: Performance: 740.990 0.032 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -45475,10 +45523,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 10 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.066 0.033 199.6 +60: Time: 0.001 0.001 189.4 60: (ns/day) (hour/ns) -60: Performance: 23.657 1.015 +60: Performance: 1037.370 0.023 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -45496,13 +45547,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.032 199.7 +60: Time: 0.002 0.001 186.1 60: (ns/day) (hour/ns) -60: Performance: 24.528 0.978 +60: Performance: 856.259 0.028 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (147 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (18 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -45579,9 +45630,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.118 0.059 199.8 +60: Time: 0.001 0.001 190.0 60: (ns/day) (hour/ns) -60: Performance: 24.964 0.961 +60: Performance: 1953.883 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -45599,9 +45650,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.6 +60: Time: 0.001 0.001 187.8 60: (ns/day) (hour/ns) -60: Performance: 25.579 0.938 +60: Performance: 1338.871 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -45619,13 +45670,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.060 0.030 199.7 +60: Time: 0.001 0.001 188.6 60: (ns/day) (hour/ns) -60: Performance: 25.719 0.933 +60: Performance: 1174.043 0.020 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (139 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (16 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/8 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -45701,10 +45752,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 13 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.124 0.062 199.8 +60: Time: 0.002 0.001 191.3 60: (ns/day) (hour/ns) -60: Performance: 23.727 1.012 +60: Performance: 1632.810 0.015 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -45722,9 +45776,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.031 199.7 +60: Time: 0.001 0.001 188.6 60: (ns/day) (hour/ns) -60: Performance: 24.716 0.971 +60: Performance: 1121.172 0.021 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -45742,13 +45796,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.065 0.032 199.6 +60: Time: 0.001 0.001 189.3 60: (ns/day) (hour/ns) -60: Performance: 23.939 1.003 +60: Performance: 1059.958 0.023 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (144 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (17 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/9 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -45849,9 +45903,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.144 0.072 199.9 +60: Time: 0.002 0.001 193.9 60: (ns/day) (hour/ns) -60: Performance: 20.358 1.179 +60: Performance: 1434.698 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -45869,9 +45923,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.075 0.037 199.8 +60: Time: 0.002 0.001 192.7 60: (ns/day) (hour/ns) -60: Performance: 20.791 1.154 +60: Performance: 778.213 0.031 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -45889,13 +45943,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.074 0.037 199.7 +60: Time: 0.002 0.001 186.8 60: (ns/day) (hour/ns) -60: Performance: 21.011 1.142 +60: Performance: 660.354 0.036 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (162 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (17 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/10 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -45980,9 +46034,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.142 0.071 199.9 +60: Time: 0.002 0.001 193.8 60: (ns/day) (hour/ns) -60: Performance: 20.719 1.158 +60: Performance: 1492.030 0.016 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -46000,9 +46054,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.070 0.035 199.8 +60: Time: 0.002 0.001 192.2 60: (ns/day) (hour/ns) -60: Performance: 22.113 1.085 +60: Performance: 852.232 0.028 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -46020,13 +46074,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.068 0.034 196.8 +60: Time: 0.002 0.001 186.8 60: (ns/day) (hour/ns) -60: Performance: 22.556 1.064 +60: Performance: 926.034 0.026 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (158 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (17 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/11 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -46111,9 +46165,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.138 0.069 199.9 +60: Time: 0.002 0.001 177.6 60: (ns/day) (hour/ns) -60: Performance: 21.352 1.124 +60: Performance: 1351.007 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -46131,9 +46185,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.073 0.036 199.8 +60: Time: 0.002 0.001 192.4 60: (ns/day) (hour/ns) -60: Performance: 21.334 1.125 +60: Performance: 753.405 0.032 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -46151,13 +46205,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.072 0.036 199.6 +60: Time: 0.002 0.001 186.2 60: (ns/day) (hour/ns) -60: Performance: 21.509 1.116 +60: Performance: 911.285 0.026 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (159 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (16 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/12 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -46246,9 +46300,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.137 0.069 199.9 +60: Time: 0.136 0.068 199.9 60: (ns/day) (hour/ns) -60: Performance: 21.361 1.124 +60: Performance: 21.562 1.113 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -46266,9 +46320,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.073 0.037 199.8 +60: Time: 0.041 0.021 199.6 60: (ns/day) (hour/ns) -60: Performance: 21.186 1.133 +60: Performance: 37.426 0.641 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -46286,13 +46340,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.070 0.035 199.6 +60: Time: 0.002 0.001 187.4 60: (ns/day) (hour/ns) -60: Performance: 22.028 1.090 +60: Performance: 911.795 0.026 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (159 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (102 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/13 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -46361,9 +46415,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.138 0.069 199.9 +60: Time: 0.002 0.001 193.3 60: (ns/day) (hour/ns) -60: Performance: 21.315 1.126 +60: Performance: 1516.641 0.016 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -46381,9 +46435,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.071 0.035 199.8 +60: Time: 0.001 0.001 191.3 60: (ns/day) (hour/ns) -60: Performance: 21.944 1.094 +60: Performance: 1010.688 0.024 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -46401,13 +46455,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.072 0.036 199.6 +60: Time: 0.002 0.001 187.5 60: (ns/day) (hour/ns) -60: Performance: 21.638 1.109 +60: Performance: 957.572 0.025 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (155 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (10 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/14 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -46476,9 +46530,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.138 0.069 199.9 +60: Time: 0.002 0.001 194.2 60: (ns/day) (hour/ns) -60: Performance: 21.291 1.127 +60: Performance: 1565.589 0.015 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -46496,9 +46550,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.073 0.036 199.8 +60: Time: 0.002 0.001 193.4 60: (ns/day) (hour/ns) -60: Performance: 21.343 1.124 +60: Performance: 800.955 0.030 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -46516,13 +46570,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.072 0.036 199.6 +60: Time: 0.002 0.001 179.5 60: (ns/day) (hour/ns) -60: Performance: 21.453 1.119 +60: Performance: 808.901 0.030 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (159 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (11 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/15 60: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (0 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/16 @@ -46595,9 +46649,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.155 0.078 199.9 +60: Time: 0.002 0.001 194.5 60: (ns/day) (hour/ns) -60: Performance: 18.941 1.267 +60: Performance: 1198.559 0.020 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -46615,9 +46669,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.083 0.042 199.8 +60: Time: 0.002 0.001 191.2 60: (ns/day) (hour/ns) -60: Performance: 18.732 1.281 +60: Performance: 828.420 0.029 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -46635,14 +46689,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.082 0.041 199.6 +60: Time: 0.004 0.002 192.6 60: (ns/day) (hour/ns) -60: Performance: 18.942 1.267 +60: Performance: 401.513 0.060 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (177 ms) -60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact (2474 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (16 ms) +60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact (429 ms total) 60: 60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 60: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -46713,9 +46767,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.263 0.131 199.9 +60: Time: 0.076 0.038 199.6 60: (ns/day) (hour/ns) -60: Performance: 11.176 2.147 +60: Performance: 38.798 0.619 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -46733,9 +46787,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.137 0.068 199.9 +60: Time: 0.004 0.002 193.9 60: (ns/day) (hour/ns) -60: Performance: 11.384 2.108 +60: Performance: 360.944 0.066 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -46753,14 +46807,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.151 0.075 199.8 +60: Time: 0.004 0.002 189.9 60: (ns/day) (hour/ns) -60: Performance: 10.302 2.330 +60: Performance: 339.068 0.071 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (294 ms) -60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (294 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (57 ms) +60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (57 ms total) 60: 60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 60: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -46858,9 +46912,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.139 0.070 199.8 +60: Time: 0.003 0.002 189.7 60: (ns/day) (hour/ns) -60: Performance: 21.105 1.137 +60: Performance: 935.124 0.026 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -46877,9 +46931,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.077 0.038 199.7 +60: Time: 0.002 0.001 186.2 60: (ns/day) (hour/ns) -60: Performance: 20.257 1.185 +60: Performance: 677.924 0.035 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -46896,13 +46950,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.074 0.037 199.7 +60: Time: 0.002 0.001 187.0 60: (ns/day) (hour/ns) -60: Performance: 20.891 1.149 +60: Performance: 703.362 0.034 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (171 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (25 ms) 60: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -46998,9 +47052,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.168 0.084 199.9 +60: Time: 0.003 0.002 194.7 60: (ns/day) (hour/ns) -60: Performance: 17.526 1.369 +60: Performance: 865.617 0.028 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -47017,9 +47071,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.092 0.046 199.8 +60: Time: 0.003 0.001 193.8 60: (ns/day) (hour/ns) -60: Performance: 16.822 1.427 +60: Performance: 551.953 0.043 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -47036,18 +47090,18 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.091 0.045 199.7 +60: Time: 0.003 0.001 189.8 60: (ns/day) (hour/ns) -60: Performance: 17.109 1.403 +60: Performance: 567.314 0.042 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (196 ms) -60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (367 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (23 ms) +60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (48 ms total) 60: 60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 60: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -60: Setting the AWH bias MC random seed to -2164385 +60: Setting the AWH bias MC random seed to 1954021070 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 60: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -47078,7 +47132,7 @@ 60: 3 1 0 158.667 deg 0.000 deg 60: 60: There were 3 notes -60: Setting the AWH bias MC random seed to -338577423 +60: Setting the AWH bias MC random seed to -201326642 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 60: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -47158,9 +47212,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.242 0.121 199.9 +60: Time: 0.120 0.060 199.8 60: (ns/day) (hour/ns) -60: Performance: 12.133 1.978 +60: Performance: 24.499 0.980 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.747 to 0.875 60: @@ -47178,9 +47232,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.142 0.071 199.7 +60: Time: 0.002 0.001 188.5 60: (ns/day) (hour/ns) -60: Performance: 10.921 2.198 +60: Performance: 680.044 0.035 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.747 to 0.875 60: @@ -47198,15 +47252,15 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.144 0.072 199.8 +60: Time: 0.002 0.001 188.6 60: (ns/day) (hour/ns) -60: Performance: 10.787 2.225 +60: Performance: 652.559 0.037 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (335 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (109 ms) 60: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -60: Setting the AWH bias MC random seed to -21708997 +60: Setting the AWH bias MC random seed to 532406190 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 60: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -47237,7 +47291,7 @@ 60: 3 1 0 158.667 deg 0.000 deg 60: 60: There were 3 notes -60: Setting the AWH bias MC random seed to 1993565975 +60: Setting the AWH bias MC random seed to -486607011 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 60: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -47317,9 +47371,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.236 0.118 199.9 +60: Time: 0.004 0.002 193.3 60: (ns/day) (hour/ns) -60: Performance: 12.429 1.931 +60: Performance: 668.322 0.036 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.747 to 0.875 60: @@ -47337,9 +47391,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.129 0.064 199.7 +60: Time: 0.002 0.001 189.3 60: (ns/day) (hour/ns) -60: Performance: 12.058 1.990 +60: Performance: 608.487 0.039 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.747 to 0.875 60: @@ -47356,18 +47410,15 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 12 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.129 0.065 199.7 +60: Time: 0.002 0.001 189.5 60: (ns/day) (hour/ns) -60: Performance: 12.010 1.998 +60: Performance: 595.054 0.040 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (296 ms) -60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (631 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (28 ms) +60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (138 ms total) 60: 60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 60: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -47460,9 +47511,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.249 0.124 199.9 +60: Time: 0.016 0.008 198.9 60: (ns/day) (hour/ns) -60: Performance: 11.818 2.031 +60: Performance: 177.171 0.135 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 60: @@ -47480,9 +47531,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.126 0.063 199.9 +60: Time: 0.077 0.039 199.7 60: (ns/day) (hour/ns) -60: Performance: 12.336 1.946 +60: Performance: 20.095 1.194 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 60: @@ -47500,14 +47551,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.120 0.060 199.7 +60: Time: 0.005 0.003 191.2 60: (ns/day) (hour/ns) -60: Performance: 12.928 1.856 +60: Performance: 290.375 0.083 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (291 ms) -60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (291 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (99 ms) +60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (99 ms total) 60: 60: [----------] 3 tests from Checking/InitialConstraintsTest 60: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -47537,7 +47588,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc-and-methanol' 60: 1 steps, 0.0 ps. -60: Setting the LD random seed to -73304737 +60: Setting the LD random seed to -1210123273 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -47561,15 +47612,12 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 12 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.028 0.014 199.0 +60: Time: 0.001 0.000 183.0 60: (ns/day) (hour/ns) -60: Performance: 12.462 1.926 +60: Performance: 364.942 0.066 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (26 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (5 ms) 60: [ RUN ] Checking/InitialConstraintsTest.Works/1 60: Number of degrees of freedom in T-Coupling group rest is 11.00 60: @@ -47597,7 +47645,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc-and-methanol' 60: 1 steps, 0.0 ps. -60: Setting the LD random seed to 2146394591 +60: Setting the LD random seed to 980279023 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -47622,11 +47670,11 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.039 0.020 199.6 +60: Time: 0.002 0.001 193.5 60: (ns/day) (hour/ns) -60: Performance: 8.775 2.735 +60: Performance: 172.279 0.139 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (28 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (4 ms) 60: [ RUN ] Checking/InitialConstraintsTest.Works/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -47659,7 +47707,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc-and-methanol' 60: 1 steps, 0.0 ps. -60: Setting the LD random seed to 2125966078 +60: Setting the LD random seed to -698788115 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -47684,17 +47732,17 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.040 0.020 199.3 +60: Time: 0.001 0.000 184.4 60: (ns/day) (hour/ns) -60: Performance: 8.708 2.756 +60: Performance: 389.874 0.062 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (32 ms) -60: [----------] 3 tests from Checking/InitialConstraintsTest (87 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (4 ms) +60: [----------] 3 tests from Checking/InitialConstraintsTest (14 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 66 tests from 13 test suites ran. (11987 ms total) +60: [==========] 66 tests from 13 test suites ran. (2781 ms total) 60: [ PASSED ] 66 tests. -60/81 Test #60: MdrunIOTests ................................... Passed 12.03 sec +60/81 Test #60: MdrunIOTests ................................... Passed 2.79 sec test 61 Start 61: MdrunTestsOneRank @@ -47743,7 +47791,7 @@ 61: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 61: starting mdrun 'Channel_coco in octane membrane' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -1147589 +61: Setting the LD random seed to 1874837079 61: 61: Generated 330891 of the 330891 non-bonded parameter combinations 61: @@ -47785,13 +47833,13 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 31 % of the run time was spent in pair search, +61: NOTE: 41 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.485 0.242 199.9 +61: Time: 0.285 0.143 199.9 61: (ns/day) (hour/ns) -61: Performance: 5.345 4.491 +61: Performance: 9.085 2.642 61: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 61: @@ -47814,15 +47862,15 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 19 % of the run time was spent in pair search, +61: NOTE: 29 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.396 0.198 199.9 +61: Time: 0.246 0.123 199.9 61: (ns/day) (hour/ns) -61: Performance: 6.539 3.670 -61: [ OK ] CompelTest.SwapCanRun (904 ms) -61: [----------] 1 test from CompelTest (904 ms total) +61: Performance: 10.533 2.279 +61: [ OK ] CompelTest.SwapCanRun (520 ms) +61: [----------] 1 test from CompelTest (520 ms total) 61: 61: [----------] 6 tests from BondedInteractionsTest 61: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -47863,21 +47911,21 @@ 61: Reading frames from gro file 'A single butane', 4 atoms. 61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 36 % of the run time was spent in pair search, +61: NOTE: 18 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.009 0.005 199.0 +61: Time: 0.000 0.000 186.9 61: (ns/day) (hour/ns) -61: Performance: 18.752 1.280 -61: Setting the LD random seed to -10551297 +61: Performance: 526.727 0.046 +61: Setting the LD random seed to -139133003 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'butane' 61: 61: This run will generate roughly 0 Mb of data -61: [ OK ] BondedInteractionsTest.NormalBondWorks (21 ms) +61: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) 61: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -47920,17 +47968,17 @@ 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.021 0.011 199.5 +61: Time: 0.000 0.000 186.7 61: (ns/day) (hour/ns) -61: Performance: 8.118 2.956 -61: Setting the LD random seed to -54591489 +61: Performance: 549.073 0.044 +61: Setting the LD random seed to -167903299 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'butane' 61: 61: This run will generate roughly 0 Mb of data -61: [ OK ] BondedInteractionsTest.TabulatedBondWorks (23 ms) +61: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 61: [ RUN ] BondedInteractionsTest.NormalAngleWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -47969,21 +48017,21 @@ 61: Reading frames from gro file 'A single butane', 4 atoms. 61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 31 % of the run time was spent in pair search, +61: NOTE: 16 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.011 0.005 199.1 +61: Time: 0.000 0.000 186.1 61: (ns/day) (hour/ns) -61: Performance: 15.837 1.515 -61: Setting the LD random seed to -687886978 +61: Performance: 560.972 0.043 +61: Setting the LD random seed to -306193442 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'butane' 61: 61: This run will generate roughly 0 Mb of data -61: [ OK ] BondedInteractionsTest.NormalAngleWorks (12 ms) +61: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) 61: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -48022,21 +48070,21 @@ 61: Reading frames from gro file 'A single butane', 4 atoms. 61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 36 % of the run time was spent in pair search, +61: NOTE: 17 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.009 0.005 199.0 +61: Time: 0.000 0.000 185.2 61: (ns/day) (hour/ns) -61: Performance: 18.660 1.286 -61: Setting the LD random seed to 2130312188 +61: Performance: 594.078 0.040 +61: Setting the LD random seed to 468451163 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'butane' 61: 61: This run will generate roughly 0 Mb of data -61: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (20 ms) +61: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (3 ms) 61: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -48075,21 +48123,21 @@ 61: Reading frames from gro file 'A single butane', 4 atoms. 61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 15 % of the run time was spent in pair search, +61: NOTE: 16 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.022 0.011 199.5 +61: Time: 0.000 0.000 185.8 61: (ns/day) (hour/ns) -61: Performance: 7.807 3.074 -61: Setting the LD random seed to -8413222 +61: Performance: 585.441 0.041 +61: Setting the LD random seed to -278403585 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'butane' 61: 61: This run will generate roughly 0 Mb of data -61: [ OK ] BondedInteractionsTest.NormalDihedralWorks (22 ms) +61: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) 61: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -48128,22 +48176,22 @@ 61: Reading frames from gro file 'A single butane', 4 atoms. 61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 20 % of the run time was spent in pair search, +61: NOTE: 17 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.016 0.008 199.4 +61: Time: 0.000 0.000 185.7 61: (ns/day) (hour/ns) -61: Performance: 10.449 2.297 -61: Setting the LD random seed to 2145178205 +61: Performance: 590.208 0.041 +61: Setting the LD random seed to 174026743 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'butane' 61: 61: This run will generate roughly 0 Mb of data -61: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (16 ms) -61: [----------] 6 tests from BondedInteractionsTest (116 ms total) +61: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) +61: [----------] 6 tests from BondedInteractionsTest (23 ms total) 61: 61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -48175,7 +48223,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'UNNAMED in water' 61: 4 steps, 0.0 ps. -61: Setting the LD random seed to -68027459 +61: Setting the LD random seed to -12733701 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -48196,9 +48244,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.143 0.071 199.8 +61: Time: 0.004 0.002 195.4 61: (ns/day) (hour/ns) -61: Performance: 6.043 3.972 +61: Performance: 207.720 0.116 61: Generating 1-4 interactions: fudge = 0.5 61: 61: NOTE 1 [file ala.top, line 256]: @@ -48227,7 +48275,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'UNNAMED in water' 61: 4 steps, 0.0 ps. -61: Setting the LD random seed to -139494733 +61: Setting the LD random seed to -1078984985 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -48247,14 +48295,10 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 13 % of the run time was spent in domain decomposition, -61: 1 % of the run time was spent in pair search, -61: you might want to increase nstlist (this has no effect on accuracy) -61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.137 0.068 199.8 +61: Time: 0.003 0.002 194.0 61: (ns/day) (hour/ns) -61: Performance: 6.320 3.797 +61: Performance: 258.001 0.093 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -48262,7 +48306,7 @@ 61: 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (33385 ms) +61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23179 ms) 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 61: Generating 1-4 interactions: fudge = 0.5 61: @@ -48292,7 +48336,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'UNNAMED in water' 61: 4 steps, 0.0 ps. -61: Setting the LD random seed to 1870128892 +61: Setting the LD random seed to -139264037 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -48312,14 +48356,14 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 10 % of the run time was spent in domain decomposition, -61: 1 % of the run time was spent in pair search, +61: NOTE: 29 % of the run time was spent in domain decomposition, +61: 6 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.155 0.078 199.8 +61: Time: 0.027 0.013 199.3 61: (ns/day) (hour/ns) -61: Performance: 5.563 4.314 +61: Performance: 32.439 0.740 61: Generating 1-4 interactions: fudge = 0.5 61: 61: NOTE 1 [file ala.top, line 256]: @@ -48350,7 +48394,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'UNNAMED in water' 61: 4 steps, 0.0 ps. -61: Setting the LD random seed to -722534465 +61: Setting the LD random seed to -1680998529 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -48371,17 +48415,17 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.123 0.062 199.8 +61: Time: 0.086 0.043 199.7 61: (ns/day) (hour/ns) -61: Performance: 7.006 3.426 +61: Performance: 10.077 2.382 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 61: 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (209 ms) -61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (33594 ms total) +61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (96 ms) +61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23275 ms total) 61: 61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -48404,7 +48448,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 4 steps, 0.0 ps. -61: Setting the LD random seed to 1476247483 +61: Setting the LD random seed to -269287691 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -48418,10 +48462,13 @@ 61: 61: Writing final coordinates. 61: +61: NOTE: 11 % of the run time was spent in pair search, +61: you might want to increase nstlist (this has no effect on accuracy) +61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.061 0.031 199.6 +61: Time: 0.031 0.016 198.8 61: (ns/day) (hour/ns) -61: Performance: 14.091 1.703 +61: Performance: 27.585 0.870 61: Generating 1-4 interactions: fudge = 0.5 61: Pull group 1 'FirstWaterMolecule' has 3 atoms 61: Pull group 2 'SecondWaterMolecule' has 3 atoms @@ -48443,7 +48490,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 4 steps, 0.0 ps. -61: Setting the LD random seed to -1409946183 +61: Setting the LD random seed to 1040176027 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -48457,18 +48504,21 @@ 61: 61: Writing final coordinates. 61: +61: NOTE: 13 % of the run time was spent in pair search, +61: you might want to increase nstlist (this has no effect on accuracy) +61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.078 0.039 199.6 +61: Time: 0.044 0.022 199.4 61: (ns/day) (hour/ns) -61: Performance: 11.012 2.179 +61: Performance: 19.532 1.229 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 61: 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (106 ms) -61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (106 ms total) +61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (63 ms) +61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (63 ms total) 61: 61: [----------] 8 tests from FreezeWorks/FreezeGroupTest 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -48543,16 +48593,13 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 11 % of the run time was spent in pair search, -61: you might want to increase nstlist (this has no effect on accuracy) -61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.134 0.067 199.8 +61: Time: 0.113 0.057 199.8 61: (ns/day) (hour/ns) -61: Performance: 11.618 2.066 +61: Performance: 13.713 1.750 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (95 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (84 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -48626,12 +48673,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.080 0.040 199.6 +61: Time: 0.086 0.043 199.7 61: (ns/day) (hour/ns) -61: Performance: 19.472 1.233 +61: Performance: 18.114 1.325 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (115 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (56 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -48705,12 +48752,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.064 0.032 199.5 +61: Time: 0.040 0.020 199.6 61: (ns/day) (hour/ns) -61: Performance: 24.228 0.991 +61: Performance: 39.232 0.612 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (147 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (33 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 61: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 61: Parrinello-Rahman is not implemented in md-vv. @@ -48784,12 +48831,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.003 0.002 193.9 +61: Time: 0.010 0.005 198.1 61: (ns/day) (hour/ns) -61: Performance: 433.536 0.055 +61: Performance: 158.156 0.152 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (113 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (14 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_5_input.mdp]: @@ -48858,13 +48905,16 @@ 61: 61: Writing final coordinates. 61: +61: NOTE: 17 % of the run time was spent in pair search, +61: you might want to increase nstlist (this has no effect on accuracy) +61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.126 0.063 199.8 +61: Time: 0.020 0.010 199.0 61: (ns/day) (hour/ns) -61: Performance: 12.285 1.954 +61: Performance: 79.149 0.303 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (94 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (25 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: @@ -48934,12 +48984,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.092 0.046 199.7 +61: Time: 0.104 0.052 199.8 61: (ns/day) (hour/ns) -61: Performance: 16.839 1.425 +61: Performance: 14.997 1.600 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (64 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (71 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -49009,13 +49059,13 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.090 0.045 199.7 +61: Time: 0.043 0.021 199.5 61: (ns/day) (hour/ns) -61: Performance: 17.318 1.386 +61: Performance: 36.488 0.658 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (65 ms) -61: [----------] 8 tests from FreezeWorks/FreezeGroupTest (696 ms total) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (40 ms) +61: [----------] 8 tests from FreezeWorks/FreezeGroupTest (327 ms total) 61: 61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -49055,7 +49105,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to 1472188157 +61: Setting gen_seed to -337641601 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -49064,11 +49114,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.069 0.035 199.7 +61: Time: 0.005 0.002 196.0 61: (ns/day) (hour/ns) -61: Performance: 44.752 0.536 +61: Performance: 662.568 0.036 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (42 ms) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (6 ms) 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -49106,7 +49156,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -37495813 +61: Setting gen_seed to -604275209 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -49114,15 +49164,12 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 10 % of the run time was spent in pair search, -61: you might want to increase nstlist (this has no effect on accuracy) -61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.065 0.033 199.6 +61: Time: 0.005 0.002 196.1 61: (ns/day) (hour/ns) -61: Performance: 47.705 0.503 +61: Performance: 671.227 0.036 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (40 ms) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (6 ms) 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -49160,7 +49207,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -407237137 +61: Setting gen_seed to 1035956433 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -49169,11 +49216,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.086 0.043 199.7 +61: Time: 0.059 0.030 199.7 61: (ns/day) (hour/ns) -61: Performance: 36.000 0.667 +61: Performance: 52.407 0.458 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (51 ms) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (36 ms) 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -49211,7 +49258,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -1147405073 +61: Setting gen_seed to 1861081471 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -49220,19 +49267,19 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.086 0.043 199.7 +61: Time: 0.001 0.001 188.6 61: (ns/day) (hour/ns) -61: Performance: 36.048 0.666 +61: Performance: 2872.295 0.008 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (50 ms) -61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (185 ms total) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms) +61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (53 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 22 tests from 6 test suites ran. (35666 ms total) +61: [==========] 22 tests from 6 test suites ran. (24311 ms total) 61: [ PASSED ] 21 tests. 61: [ SKIPPED ] 1 test, listed below: 61: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -61/81 Test #61: MdrunTestsOneRank .............................. Passed 35.68 sec +61/81 Test #61: MdrunTestsOneRank .............................. Passed 24.33 sec test 62 Start 62: MdrunTestsTwoRanks @@ -49281,7 +49328,7 @@ 62: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 62: starting mdrun 'Channel_coco in octane membrane' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to -1631658113 +62: Setting the LD random seed to -1094052230 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -49326,19 +49373,25 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 0.8%. -62: The balanceable part of the MD step is 25%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 0.2%. +62: Average load imbalance: 29.0%. +62: The balanceable part of the MD step is 17%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 5.1%. 62: +62: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +62: in the domain decomposition. +62: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +62: You can also consider manually changing the decomposition (option -dd); +62: e.g. by using fewer domains along the box dimension in which there is +62: considerable inhomogeneity in the simulated system. 62: -62: NOTE: 52 % of the run time was spent in domain decomposition, -62: 6 % of the run time was spent in pair search, +62: NOTE: 26 % of the run time was spent in domain decomposition, +62: 19 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 5.827 1.457 400.0 +62: Time: 0.710 0.178 399.8 62: (ns/day) (hour/ns) -62: Performance: 0.890 26.980 +62: Performance: 7.300 3.288 62: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 62: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 62: @@ -49361,18 +49414,12 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 12 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) -62: -62: NOTE: 7 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.606 0.152 399.7 +62: Time: 0.547 0.137 399.7 62: (ns/day) (hour/ns) -62: Performance: 8.549 2.807 -62: [ OK ] CompelTest.SwapCanRun (3187 ms) -62: [----------] 1 test from CompelTest (3187 ms total) +62: Performance: 9.477 2.533 +62: [ OK ] CompelTest.SwapCanRun (620 ms) +62: [----------] 1 test from CompelTest (620 ms total) 62: 62: [----------] 6 tests from BondedInteractionsTest 62: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -49413,25 +49460,22 @@ 62: Reading frames from gro file 'A single butane', 4 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 24 % of the run time was spent in domain decomposition, -62: 6 % of the run time was spent in pair search, +62: NOTE: 38 % of the run time was spent in domain decomposition, +62: 28 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 16 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.142 0.035 399.7 +62: Time: 0.032 0.008 398.9 62: (ns/day) (hour/ns) -62: Performance: 2.434 9.858 -62: Setting the LD random seed to -623135812 +62: Performance: 10.816 2.219 +62: Setting the LD random seed to -1076109829 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'butane' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] BondedInteractionsTest.NormalBondWorks (127 ms) +62: [ OK ] BondedInteractionsTest.NormalBondWorks (34 ms) 62: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -49470,22 +49514,22 @@ 62: Reading frames from gro file 'A single butane', 4 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 61 % of the run time was spent in domain decomposition, -62: 8 % of the run time was spent in pair search, +62: NOTE: 33 % of the run time was spent in domain decomposition, +62: 28 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.129 0.032 399.7 +62: Time: 0.032 0.008 398.9 62: (ns/day) (hour/ns) -62: Performance: 2.683 8.945 -62: Setting the LD random seed to -1905271107 +62: Performance: 10.637 2.256 +62: Setting the LD random seed to 1024687103 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'butane' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] BondedInteractionsTest.TabulatedBondWorks (69 ms) +62: [ OK ] BondedInteractionsTest.TabulatedBondWorks (15 ms) 62: [ RUN ] BondedInteractionsTest.NormalAngleWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -49524,22 +49568,22 @@ 62: Reading frames from gro file 'A single butane', 4 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 54 % of the run time was spent in domain decomposition, -62: 6 % of the run time was spent in pair search, +62: NOTE: 33 % of the run time was spent in domain decomposition, +62: 27 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.148 0.037 399.6 +62: Time: 0.033 0.008 398.9 62: (ns/day) (hour/ns) -62: Performance: 2.328 10.310 -62: Setting the LD random seed to 2107633067 +62: Performance: 10.400 2.308 +62: Setting the LD random seed to 1876926399 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'butane' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] BondedInteractionsTest.NormalAngleWorks (86 ms) +62: [ OK ] BondedInteractionsTest.NormalAngleWorks (17 ms) 62: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -49578,22 +49622,22 @@ 62: Reading frames from gro file 'A single butane', 4 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 35 % of the run time was spent in domain decomposition, -62: 14 % of the run time was spent in pair search, +62: NOTE: 37 % of the run time was spent in domain decomposition, +62: 29 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.122 0.031 399.7 +62: Time: 0.031 0.008 398.9 62: (ns/day) (hour/ns) -62: Performance: 2.832 8.476 -62: Setting the LD random seed to -106049079 +62: Performance: 11.020 2.178 +62: Setting the LD random seed to -553992746 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'butane' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (115 ms) +62: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (16 ms) 62: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -49632,22 +49676,22 @@ 62: Reading frames from gro file 'A single butane', 4 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 52 % of the run time was spent in domain decomposition, -62: 8 % of the run time was spent in pair search, +62: NOTE: 33 % of the run time was spent in domain decomposition, +62: 28 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.150 0.038 399.7 +62: Time: 0.033 0.008 398.9 62: (ns/day) (hour/ns) -62: Performance: 2.301 10.429 -62: Setting the LD random seed to -741624865 +62: Performance: 10.427 2.302 +62: Setting the LD random seed to -2935001 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'butane' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] BondedInteractionsTest.NormalDihedralWorks (108 ms) +62: [ OK ] BondedInteractionsTest.NormalDihedralWorks (90 ms) 62: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -49686,23 +49730,23 @@ 62: Reading frames from gro file 'A single butane', 4 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 54 % of the run time was spent in domain decomposition, -62: 12 % of the run time was spent in pair search, +62: NOTE: 18 % of the run time was spent in domain decomposition, +62: 15 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.096 0.024 399.6 +62: Time: 0.060 0.015 399.4 62: (ns/day) (hour/ns) -62: Performance: 3.601 6.664 -62: Setting the LD random seed to -822091779 +62: Performance: 5.789 4.146 +62: Setting the LD random seed to -72682185 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'butane' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (100 ms) -62: [----------] 6 tests from BondedInteractionsTest (608 ms total) +62: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (34 ms) +62: [----------] 6 tests from BondedInteractionsTest (208 ms total) 62: 62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -49734,7 +49778,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'UNNAMED in water' 62: 4 steps, 0.0 ps. -62: Setting the LD random seed to -69216269 +62: Setting the LD random seed to 2027944919 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -49755,9 +49799,9 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.341 0.085 399.7 +62: Time: 0.249 0.062 399.5 62: (ns/day) (hour/ns) -62: Performance: 5.064 4.739 +62: Performance: 6.921 3.468 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 1 [file ala.top, line 256]: @@ -49786,7 +49830,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'UNNAMED in water' 62: 4 steps, 0.0 ps. -62: Setting the LD random seed to -74028681 +62: Setting the LD random seed to -209716483 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -49806,14 +49850,10 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 13 % of the run time was spent in domain decomposition, -62: 3 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.350 0.088 399.7 +62: Time: 0.209 0.052 399.4 62: (ns/day) (hour/ns) -62: Performance: 4.930 4.868 +62: Performance: 8.241 2.912 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -49821,7 +49861,7 @@ 62: 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (40500 ms) +62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23970 ms) 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 62: Generating 1-4 interactions: fudge = 0.5 62: @@ -49851,7 +49891,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'UNNAMED in water' 62: 4 steps, 0.0 ps. -62: Setting the LD random seed to 1609430969 +62: Setting the LD random seed to 1305853851 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -49872,9 +49912,9 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.832 0.208 399.9 +62: Time: 0.246 0.062 399.5 62: (ns/day) (hour/ns) -62: Performance: 2.076 11.559 +62: Performance: 7.018 3.420 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 1 [file ala.top, line 256]: @@ -49905,7 +49945,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'UNNAMED in water' 62: 4 steps, 0.0 ps. -62: Setting the LD random seed to -4264037 +62: Setting the LD random seed to 1331682043 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -49925,22 +49965,22 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 10 % of the run time was spent in domain decomposition, -62: 5 % of the run time was spent in pair search, +62: NOTE: 14 % of the run time was spent in domain decomposition, +62: 4 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.196 0.049 399.5 +62: Time: 0.213 0.053 399.4 62: (ns/day) (hour/ns) -62: Performance: 8.785 2.732 +62: Performance: 8.111 2.959 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 62: 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (836 ms) -62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (41337 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (314 ms) +62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (24284 ms total) 62: 62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -49963,7 +50003,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'spc2' 62: 4 steps, 0.0 ps. -62: Setting the LD random seed to -805834257 +62: Setting the LD random seed to -1291976710 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -49977,17 +50017,14 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 21 % of the run time was spent in domain decomposition, -62: 1 % of the run time was spent in pair search, +62: NOTE: 11 % of the run time was spent in domain decomposition, +62: 8 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 12 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.015 0.004 394.3 +62: Time: 0.117 0.029 398.9 62: (ns/day) (hour/ns) -62: Performance: 113.193 0.212 +62: Performance: 14.727 1.630 62: Generating 1-4 interactions: fudge = 0.5 62: Pull group 1 'FirstWaterMolecule' has 3 atoms 62: Pull group 2 'SecondWaterMolecule' has 3 atoms @@ -50009,7 +50046,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'spc2' 62: 4 steps, 0.0 ps. -62: Setting the LD random seed to 799012543 +62: Setting the LD random seed to -1342442545 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -50023,21 +50060,22 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 49 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options +62: NOTE: 10 % of the run time was spent in domain decomposition, +62: 7 % of the run time was spent in pair search, +62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.343 0.086 399.7 +62: Time: 0.129 0.032 399.0 62: (ns/day) (hour/ns) -62: Performance: 5.039 4.763 +62: Performance: 13.406 1.790 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 62: 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (111 ms) -62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (111 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (89 ms) +62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (89 ms total) 62: 62: [----------] 8 tests from FreezeWorks/FreezeGroupTest 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -50115,27 +50153,24 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 17.3%. -62: The balanceable part of the MD step is 48%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 8.2%. +62: Average load imbalance: 10.3%. +62: The balanceable part of the MD step is 50%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 5.2%. 62: -62: NOTE: 8.2 % of the available CPU time was lost due to load imbalance +62: NOTE: 5.2 % of the available CPU time was lost due to load imbalance 62: in the domain decomposition. 62: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 62: You can also consider manually changing the decomposition (option -dd); 62: e.g. by using fewer domains along the box dimension in which there is 62: considerable inhomogeneity in the simulated system. 62: -62: NOTE: 24 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.004 0.001 385.8 +62: Time: 0.291 0.073 398.6 62: (ns/day) (hour/ns) -62: Performance: 845.603 0.028 +62: Performance: 10.647 2.254 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (118 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (95 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -50211,31 +50246,28 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 9.9%. -62: The balanceable part of the MD step is 61%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 6.1%. +62: Average load imbalance: 10.0%. +62: The balanceable part of the MD step is 66%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 6.6%. 62: -62: NOTE: 6.1 % of the available CPU time was lost due to load imbalance +62: NOTE: 6.6 % of the available CPU time was lost due to load imbalance 62: in the domain decomposition. 62: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 62: You can also consider manually changing the decomposition (option -dd); 62: e.g. by using fewer domains along the box dimension in which there is 62: considerable inhomogeneity in the simulated system. 62: -62: NOTE: 12 % of the run time was spent in domain decomposition, -62: 5 % of the run time was spent in pair search, +62: NOTE: 14 % of the run time was spent in domain decomposition, +62: 6 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 5 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.301 0.075 398.9 +62: Time: 0.240 0.060 397.0 62: (ns/day) (hour/ns) -62: Performance: 10.318 2.326 +62: Performance: 12.885 1.863 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (433 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (84 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -50311,21 +50343,28 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 6.4%. -62: The balanceable part of the MD step is 71%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 4.5%. +62: Average load imbalance: 7.5%. +62: The balanceable part of the MD step is 68%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 5.1%. 62: +62: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +62: in the domain decomposition. +62: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +62: You can also consider manually changing the decomposition (option -dd); +62: e.g. by using fewer domains along the box dimension in which there is +62: considerable inhomogeneity in the simulated system. 62: -62: NOTE: 5 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options +62: NOTE: 11 % of the run time was spent in domain decomposition, +62: 5 % of the run time was spent in pair search, +62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.478 0.120 399.8 +62: Time: 0.299 0.075 399.6 62: (ns/day) (hour/ns) -62: Performance: 6.507 3.688 +62: Performance: 10.382 2.312 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (249 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (93 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 62: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 62: Parrinello-Rahman is not implemented in md-vv. @@ -50398,16 +50437,13 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 9 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.513 0.128 399.8 +62: Time: 0.276 0.069 399.5 62: (ns/day) (hour/ns) -62: Performance: 6.059 3.961 +62: Performance: 11.245 2.134 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (226 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (89 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_5_input.mdp]: @@ -50476,20 +50512,13 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 13 % of the run time was spent in domain decomposition, -62: 1 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) -62: -62: NOTE: 8 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.549 0.140 391.3 +62: Time: 0.265 0.066 399.5 62: (ns/day) (hour/ns) -62: Performance: 5.547 4.327 +62: Performance: 11.740 2.044 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (542 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (84 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: @@ -50558,17 +50587,16 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 12 % of the run time was spent in domain decomposition, -62: 2 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) +62: NOTE: 8 % of the run time was spent communicating energies, +62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.383 0.096 398.8 +62: Time: 0.027 0.007 393.2 62: (ns/day) (hour/ns) -62: Performance: 8.093 2.966 +62: Performance: 111.573 0.215 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (543 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (32 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -50637,18 +50665,14 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 29 % of the run time was spent in domain decomposition, -62: 2 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.485 0.122 399.0 +62: Time: 0.229 0.058 398.7 62: (ns/day) (hour/ns) -62: Performance: 6.396 3.752 +62: Performance: 13.523 1.775 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (290 ms) -62: [----------] 8 tests from FreezeWorks/FreezeGroupTest (2405 ms total) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (77 ms) +62: [----------] 8 tests from FreezeWorks/FreezeGroupTest (557 ms total) 62: 62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -50688,7 +50712,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to 1579020251 +62: Setting gen_seed to 2110763738 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -50699,17 +50723,20 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 0.1%. -62: The balanceable part of the MD step is 51%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 0.1%. +62: Average load imbalance: 0.7%. +62: The balanceable part of the MD step is 48%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.3%. +62: 62: +62: NOTE: 42 % of the run time was spent communicating energies, +62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.663 0.166 399.8 +62: Time: 0.009 0.002 387.3 62: (ns/day) (hour/ns) -62: Performance: 9.384 2.558 +62: Performance: 702.642 0.034 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (535 ms) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (7 ms) 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -50747,7 +50774,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -7111201 +62: Setting gen_seed to -1115730140 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -50758,24 +50785,27 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 5.4%. -62: The balanceable part of the MD step is 51%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 2.7%. +62: Average load imbalance: 7.5%. +62: The balanceable part of the MD step is 69%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 5.2%. 62: +62: NOTE: 5.2 % of the available CPU time was lost due to load imbalance +62: in the domain decomposition. +62: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +62: You can also consider manually changing the decomposition (option -dd); +62: e.g. by using fewer domains along the box dimension in which there is +62: considerable inhomogeneity in the simulated system. 62: -62: NOTE: 12 % of the run time was spent in domain decomposition, -62: 4 % of the run time was spent in pair search, +62: NOTE: 14 % of the run time was spent in domain decomposition, +62: 8 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 7 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.722 0.180 399.8 +62: Time: 0.223 0.056 399.5 62: (ns/day) (hour/ns) -62: Performance: 8.618 2.785 +62: Performance: 27.858 0.862 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (274 ms) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (71 ms) 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -50813,7 +50843,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -2101273 +62: Setting gen_seed to 2080331669 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -50824,24 +50854,21 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 3.3%. -62: The balanceable part of the MD step is 33%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 1.1%. +62: Average load imbalance: 0.0%. +62: The balanceable part of the MD step is 75%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.0%. 62: 62: 62: NOTE: 12 % of the run time was spent in domain decomposition, -62: 1 % of the run time was spent in pair search, +62: 7 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 25 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 1.573 0.393 399.9 +62: Time: 0.223 0.056 399.5 62: (ns/day) (hour/ns) -62: Performance: 3.954 6.069 +62: Performance: 27.855 0.862 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (1074 ms) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (67 ms) 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -50879,7 +50906,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -167809553 +62: Setting gen_seed to 1577056063 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -50890,32 +50917,29 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 0.8%. -62: The balanceable part of the MD step is 64%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 0.5%. +62: Average load imbalance: 0.0%. +62: The balanceable part of the MD step is 75%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.0%. 62: 62: -62: NOTE: 18 % of the run time was spent in domain decomposition, -62: 3 % of the run time was spent in pair search, +62: NOTE: 12 % of the run time was spent in domain decomposition, +62: 7 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 7 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.548 0.137 399.8 +62: Time: 0.223 0.056 399.5 62: (ns/day) (hour/ns) -62: Performance: 11.357 2.113 +62: Performance: 27.834 0.862 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (619 ms) -62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (2504 ms total) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (67 ms) +62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (213 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 22 tests from 6 test suites ran. (50224 ms total) +62: [==========] 22 tests from 6 test suites ran. (26017 ms total) 62: [ PASSED ] 21 tests. 62: [ SKIPPED ] 1 test, listed below: 62: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -62/81 Test #62: MdrunTestsTwoRanks ............................. Passed 50.24 sec +62/81 Test #62: MdrunTestsTwoRanks ............................. Passed 26.03 sec test 63 Start 63: MdrunSingleRankAlgorithmsTests @@ -50951,7 +50975,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 63: 10 steps, 0.0 ps. -63: Setting the LD random seed to -1091574531 +63: Setting the LD random seed to -289810 63: 63: Generated 2145 of the 2145 non-bonded parameter combinations 63: @@ -50978,11 +51002,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.167 0.083 199.9 +63: Time: 0.010 0.005 197.4 63: (ns/day) (hour/ns) -63: Performance: 22.773 1.054 -63: [ OK ] OriresTest.OriresCanRun (315 ms) -63: [----------] 1 test from OriresTest (315 ms total) +63: Performance: 379.283 0.063 +63: [ OK ] OriresTest.OriresCanRun (108 ms) +63: [----------] 1 test from OriresTest (108 ms total) 63: 63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 63: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -51013,7 +51037,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'Dipoles' 63: 20 steps, 0.1 ps. -63: Setting the LD random seed to -189810689 +63: Setting the LD random seed to 562028489 63: 63: Generated 1 of the 1 non-bonded parameter combinations 63: @@ -51031,14 +51055,18 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 12 % of the run time was spent in domain decomposition, +63: 4 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.130 0.065 199.9 +63: Time: 0.044 0.022 199.5 63: (ns/day) (hour/ns) -63: Performance: 69.578 0.345 +63: Performance: 207.228 0.116 63: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 63: -63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (48733 ms) +63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (39943 ms) 63: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 63: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 63: The supported numbers are > 1. @@ -51081,7 +51109,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'Dipoles' 63: 20 steps, 0.1 ps. -63: Setting the LD random seed to -103436294 +63: Setting the LD random seed to -270832409 63: 63: Generated 1 of the 1 non-bonded parameter combinations 63: @@ -51098,18 +51126,18 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.525 0.263 200.0 +63: Time: 0.010 0.005 198.3 63: (ns/day) (hour/ns) -63: Performance: 17.262 1.390 +63: Performance: 909.260 0.026 63: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (25630 ms) -63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (74363 ms total) +63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16607 ms) +63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56550 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 4 tests from 2 test suites ran. (74709 ms total) +63: [==========] 4 tests from 2 test suites ran. (56673 ms total) 63: [ PASSED ] 4 tests. -63/81 Test #63: MdrunSingleRankAlgorithmsTests ................. Passed 74.73 sec +63/81 Test #63: MdrunSingleRankAlgorithmsTests ................. Passed 56.69 sec test 64 Start 64: MdrunNonIntegratorTests @@ -51130,9 +51158,9 @@ 64: 64: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 64: total useful -64: Ewald all geom. 4xM 0.112 0.1123 10.5999 5.6078 -64: [ OK ] NonbondedBenchTest.BasicEndToEndTest (21 ms) -64: [----------] 1 test from NonbondedBenchTest (21 ms total) +64: Ewald all geom. 4xM 0.112 0.1122 10.6106 5.6135 +64: [ OK ] NonbondedBenchTest.BasicEndToEndTest (14 ms) +64: [----------] 1 test from NonbondedBenchTest (14 ms total) 64: 64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -51188,7 +51216,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (382 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (151 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -51245,7 +51273,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (370 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (144 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -51301,7 +51329,7 @@ 64: turning H bonds into constraints... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (105 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (52 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -51364,7 +51392,7 @@ 64: turning H bonds into constraints... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (101 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (53 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -51434,7 +51462,7 @@ 64: Converted 15 Constraints with virtual sites to connections, 7 left 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (125 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (12 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -51511,8 +51539,8 @@ 64: Converted 15 Constraints with virtual sites to connections, 7 left 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (121 ms) -64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1207 ms total) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (15 ms) +64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (430 ms total) 64: 64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -51556,7 +51584,7 @@ 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (15 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -51601,7 +51629,7 @@ 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (13 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -51656,7 +51684,7 @@ 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (14 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (12 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -51710,7 +51738,7 @@ 64: Excluding 3 bonded neighbours molecule type 'Glycine' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (90 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (75 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -51767,7 +51795,7 @@ 64: Excluding 3 bonded neighbours molecule type 'Glycine' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (103 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (78 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -51842,8 +51870,8 @@ 64: Excluding 3 bonded neighbours molecule type 'Glycine' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (93 ms) -64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (331 ms total) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (108 ms) +64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (284 ms total) 64: 64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -51894,9 +51922,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.124 0.062 199.8 +64: Time: 0.001 0.001 190.5 64: (ns/day) (hour/ns) -64: Performance: 23.742 1.011 +64: Performance: 2038.582 0.012 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -51912,18 +51940,18 @@ 64: trr version: GMX_trn_file (single precision) 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 48 % of the run time was spent in pair search, +64: NOTE: 22 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.034 0.017 199.7 +64: Time: 0.001 0.000 191.4 64: (ns/day) (hour/ns) -64: Performance: 86.387 0.278 +64: Performance: 5198.813 0.005 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (93 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (6 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -51972,9 +52000,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.132 0.066 199.9 +64: Time: 0.002 0.001 194.8 64: (ns/day) (hour/ns) -64: Performance: 22.225 1.080 +64: Performance: 1606.413 0.015 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -51989,18 +52017,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 48 % of the run time was spent in pair search, +64: NOTE: 22 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.034 0.017 199.7 +64: Time: 0.001 0.000 192.0 64: (ns/day) (hour/ns) -64: Performance: 86.541 0.277 +64: Performance: 5212.008 0.005 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (94 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (6 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -52045,9 +52073,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.109 0.055 199.8 +64: Time: 0.001 0.001 191.8 64: (ns/day) (hour/ns) -64: Performance: 26.868 0.893 +64: Performance: 2198.642 0.011 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 64: @@ -52063,18 +52091,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 48 % of the run time was spent in pair search, +64: NOTE: 23 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.034 0.017 199.7 +64: Time: 0.001 0.000 191.2 64: (ns/day) (hour/ns) -64: Performance: 85.842 0.280 +64: Performance: 5041.402 0.005 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (83 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (5 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -52119,9 +52147,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.108 0.054 199.8 +64: Time: 0.001 0.001 191.4 64: (ns/day) (hour/ns) -64: Performance: 27.156 0.884 +64: Performance: 2272.443 0.011 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 64: @@ -52137,18 +52165,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 50 % of the run time was spent in pair search, +64: NOTE: 23 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.034 0.017 199.7 +64: Time: 0.001 0.000 192.1 64: (ns/day) (hour/ns) -64: Performance: 86.654 0.277 +64: Performance: 5404.030 0.004 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (81 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (5 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -52205,13 +52233,10 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 11 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.172 0.086 199.9 +64: Time: 0.001 0.001 190.4 64: (ns/day) (hour/ns) -64: Performance: 17.031 1.409 +64: Performance: 1939.123 0.012 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -52226,18 +52251,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 41 % of the run time was spent in pair search, +64: NOTE: 25 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.030 0.015 199.6 +64: Time: 0.001 0.000 191.6 64: (ns/day) (hour/ns) -64: Performance: 98.064 0.245 +64: Performance: 5000.482 0.005 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (316 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (143 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -52295,9 +52320,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.203 0.101 199.9 +64: Time: 0.002 0.001 194.5 64: (ns/day) (hour/ns) -64: Performance: 14.484 1.657 +64: Performance: 1448.188 0.017 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -52312,18 +52337,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 33 % of the run time was spent in pair search, +64: NOTE: 24 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.038 0.019 199.7 +64: Time: 0.001 0.000 191.3 64: (ns/day) (hour/ns) -64: Performance: 78.017 0.308 +64: Performance: 4968.221 0.005 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (392 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (141 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -52377,9 +52402,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.168 0.084 199.9 +64: Time: 0.001 0.001 190.4 64: (ns/day) (hour/ns) -64: Performance: 17.493 1.372 +64: Performance: 2153.301 0.011 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.733 to 0.824 64: @@ -52395,18 +52420,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 53 % of the run time was spent in pair search, +64: NOTE: 19 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.055 0.027 199.7 +64: Time: 0.001 0.000 191.6 64: (ns/day) (hour/ns) -64: Performance: 53.693 0.447 +64: Performance: 4563.403 0.005 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (1639 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (141 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -52460,9 +52485,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.010 0.005 197.6 +64: Time: 0.002 0.001 192.1 64: (ns/day) (hour/ns) -64: Performance: 297.197 0.081 +64: Performance: 1653.407 0.015 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 64: @@ -52478,18 +52503,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 33 % of the run time was spent in pair search, +64: NOTE: 25 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.037 0.018 199.7 +64: Time: 0.001 0.000 192.1 64: (ns/day) (hour/ns) -64: Performance: 79.399 0.302 +64: Performance: 4618.136 0.005 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (3136 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (143 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -52569,9 +52594,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.424 0.212 199.9 +64: Time: 0.003 0.002 194.6 64: (ns/day) (hour/ns) -64: Performance: 6.924 3.466 +64: Performance: 819.555 0.029 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -52586,18 +52611,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 33 % of the run time was spent in pair search, +64: NOTE: 21 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.051 0.025 199.7 +64: Time: 0.001 0.001 193.7 64: (ns/day) (hour/ns) -64: Performance: 57.788 0.415 +64: Performance: 2785.079 0.009 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (273 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (12 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -52677,9 +52702,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.522 0.261 199.9 +64: Time: 0.004 0.002 195.1 64: (ns/day) (hour/ns) -64: Performance: 5.628 4.264 +64: Performance: 768.633 0.031 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -52694,18 +52719,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 32 % of the run time was spent in pair search, +64: NOTE: 20 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.054 0.027 199.7 +64: Time: 0.001 0.001 193.3 64: (ns/day) (hour/ns) -64: Performance: 54.144 0.443 +64: Performance: 2619.300 0.009 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (321 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (12 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -52781,9 +52806,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.578 0.289 200.0 +64: Time: 0.003 0.002 194.8 64: (ns/day) (hour/ns) -64: Performance: 5.082 4.723 +64: Performance: 846.235 0.028 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.744 to 0.868 64: @@ -52799,18 +52824,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 43 % of the run time was spent in pair search, +64: NOTE: 20 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.071 0.036 199.8 +64: Time: 0.001 0.001 192.9 64: (ns/day) (hour/ns) -64: Performance: 41.090 0.584 +64: Performance: 2467.198 0.010 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (381 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (20 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -52886,9 +52911,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.746 0.373 200.0 +64: Time: 0.004 0.002 196.4 64: (ns/day) (hour/ns) -64: Performance: 3.935 6.099 +64: Performance: 644.481 0.037 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 40, rlist from 0.726 to 0.869 64: @@ -52904,19 +52929,19 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 32 % of the run time was spent in pair search, +64: NOTE: 19 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.056 0.028 199.8 +64: Time: 0.001 0.001 192.7 64: (ns/day) (hour/ns) -64: Performance: 52.133 0.460 +64: Performance: 2429.256 0.010 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (459 ms) -64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (7272 ms total) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (18 ms) +64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (658 ms total) 64: 64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -52982,9 +53007,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.191 0.095 199.8 +64: Time: 0.003 0.002 193.9 64: (ns/day) (hour/ns) -64: Performance: 15.401 1.558 +64: Performance: 905.437 0.027 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -52999,18 +53024,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 39 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.043 0.022 199.6 +64: Time: 0.001 0.001 193.3 64: (ns/day) (hour/ns) -64: Performance: 68.236 0.352 +64: Performance: 2171.517 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (139 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -53074,9 +53099,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.184 0.092 199.8 +64: Time: 0.003 0.002 193.7 64: (ns/day) (hour/ns) -64: Performance: 15.949 1.505 +64: Performance: 930.322 0.026 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -53091,18 +53116,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 16 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.043 0.022 199.7 +64: Time: 0.001 0.001 192.8 64: (ns/day) (hour/ns) -64: Performance: 68.300 0.351 +64: Performance: 2187.711 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (142 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -53166,9 +53191,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.194 0.097 199.9 +64: Time: 0.003 0.002 193.9 64: (ns/day) (hour/ns) -64: Performance: 15.111 1.588 +64: Performance: 934.556 0.026 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -53183,18 +53208,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.043 0.022 199.6 +64: Time: 0.001 0.001 192.4 64: (ns/day) (hour/ns) -64: Performance: 68.225 0.352 +64: Performance: 2091.172 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (141 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -53258,9 +53283,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.186 0.093 199.8 +64: Time: 0.003 0.002 193.7 64: (ns/day) (hour/ns) -64: Performance: 15.793 1.520 +64: Performance: 912.951 0.026 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -53275,18 +53300,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 16 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.043 0.021 199.6 +64: Time: 0.001 0.001 193.2 64: (ns/day) (hour/ns) -64: Performance: 68.357 0.351 +64: Performance: 2106.186 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (137 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -53350,9 +53375,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.030 0.015 199.0 +64: Time: 0.003 0.002 193.8 64: (ns/day) (hour/ns) -64: Performance: 97.475 0.246 +64: Performance: 922.245 0.026 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -53367,18 +53392,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 33 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.086 0.043 199.7 +64: Time: 0.001 0.001 193.0 64: (ns/day) (hour/ns) -64: Performance: 34.070 0.704 +64: Performance: 2208.890 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (78 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -53442,9 +53467,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.267 0.134 199.9 +64: Time: 0.003 0.002 193.2 64: (ns/day) (hour/ns) -64: Performance: 10.982 2.185 +64: Performance: 924.459 0.026 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -53459,18 +53484,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 26 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.065 0.033 199.7 +64: Time: 0.001 0.001 192.7 64: (ns/day) (hour/ns) -64: Performance: 44.994 0.533 +64: Performance: 2186.934 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (211 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -53534,9 +53559,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.258 0.129 199.9 +64: Time: 0.003 0.002 193.9 64: (ns/day) (hour/ns) -64: Performance: 11.372 2.111 +64: Performance: 950.562 0.025 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -53551,18 +53576,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 52 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.056 0.028 199.7 +64: Time: 0.001 0.001 193.6 64: (ns/day) (hour/ns) -64: Performance: 52.799 0.455 +64: Performance: 2198.642 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (194 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -53626,9 +53651,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.187 0.094 199.8 +64: Time: 0.003 0.002 193.6 64: (ns/day) (hour/ns) -64: Performance: 15.692 1.529 +64: Performance: 936.830 0.026 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -53643,18 +53668,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.6 +64: Time: 0.001 0.001 191.9 64: (ns/day) (hour/ns) -64: Performance: 67.205 0.357 +64: Performance: 1987.930 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (137 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -53718,9 +53743,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.181 0.091 199.9 +64: Time: 0.003 0.002 193.7 64: (ns/day) (hour/ns) -64: Performance: 16.186 1.483 +64: Performance: 933.848 0.026 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -53735,18 +53760,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 39 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.6 +64: Time: 0.001 0.001 193.0 64: (ns/day) (hour/ns) -64: Performance: 67.342 0.356 +64: Performance: 2198.642 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (134 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -53810,9 +53835,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.175 0.087 199.8 +64: Time: 0.003 0.002 193.9 64: (ns/day) (hour/ns) -64: Performance: 16.788 1.430 +64: Performance: 938.114 0.026 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -53827,18 +53852,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.6 +64: Time: 0.001 0.001 193.5 64: (ns/day) (hour/ns) -64: Performance: 67.341 0.356 +64: Performance: 2195.507 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (131 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -53902,9 +53927,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.174 0.087 199.8 +64: Time: 0.003 0.002 193.4 64: (ns/day) (hour/ns) -64: Performance: 16.894 1.421 +64: Performance: 923.212 0.026 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -53919,18 +53944,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 39 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.7 +64: Time: 0.001 0.001 192.8 64: (ns/day) (hour/ns) -64: Performance: 67.374 0.356 +64: Performance: 2163.890 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (131 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -53994,9 +54019,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.221 0.111 199.9 +64: Time: 0.004 0.002 196.7 64: (ns/day) (hour/ns) -64: Performance: 13.280 1.807 +64: Performance: 716.431 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -54011,18 +54036,15 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.6 +64: Time: 0.003 0.001 194.3 64: (ns/day) (hour/ns) -64: Performance: 66.868 0.359 +64: Performance: 1053.453 0.023 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (151 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (13 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -54086,9 +54108,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.223 0.111 199.9 +64: Time: 0.004 0.002 196.7 64: (ns/day) (hour/ns) -64: Performance: 13.186 1.820 +64: Performance: 724.605 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -54103,18 +54125,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.6 +64: Time: 0.001 0.001 193.2 64: (ns/day) (hour/ns) -64: Performance: 67.302 0.357 +64: Performance: 2183.059 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (152 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -54178,9 +54200,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.227 0.114 199.9 +64: Time: 0.004 0.002 196.8 64: (ns/day) (hour/ns) -64: Performance: 12.933 1.856 +64: Performance: 713.941 0.034 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -54195,18 +54217,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 39 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.043 0.021 199.6 +64: Time: 0.001 0.001 193.2 64: (ns/day) (hour/ns) -64: Performance: 68.613 0.350 +64: Performance: 2207.307 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (154 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -54270,9 +54292,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.225 0.112 199.9 +64: Time: 0.004 0.002 196.8 64: (ns/day) (hour/ns) -64: Performance: 13.064 1.837 +64: Performance: 730.707 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -54287,18 +54309,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 39 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.043 0.021 199.6 +64: Time: 0.001 0.001 193.5 64: (ns/day) (hour/ns) -64: Performance: 68.712 0.349 +64: Performance: 2232.908 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (150 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -54362,9 +54384,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.220 0.110 199.9 +64: Time: 0.004 0.002 196.6 64: (ns/day) (hour/ns) -64: Performance: 13.364 1.796 +64: Performance: 702.222 0.034 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -54379,18 +54401,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 32 % of the run time was spent in pair search, +64: NOTE: 16 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.052 0.026 199.7 +64: Time: 0.001 0.001 193.4 64: (ns/day) (hour/ns) -64: Performance: 56.515 0.425 +64: Performance: 2216.041 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (151 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -54454,9 +54476,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.240 0.120 199.9 +64: Time: 0.004 0.002 196.7 64: (ns/day) (hour/ns) -64: Performance: 12.227 1.963 +64: Performance: 729.582 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -54471,18 +54493,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 37 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.064 0.032 199.7 +64: Time: 0.001 0.001 192.3 64: (ns/day) (hour/ns) -64: Performance: 46.156 0.520 +64: Performance: 2109.792 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (168 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -54546,9 +54568,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.229 0.115 199.9 +64: Time: 0.004 0.002 196.7 64: (ns/day) (hour/ns) -64: Performance: 12.816 1.873 +64: Performance: 725.373 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -54563,18 +54585,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 42 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.058 0.029 199.7 +64: Time: 0.001 0.001 193.5 64: (ns/day) (hour/ns) -64: Performance: 50.407 0.476 +64: Performance: 2216.838 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (169 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -54638,9 +54660,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.338 0.169 200.0 +64: Time: 0.004 0.002 196.7 64: (ns/day) (hour/ns) -64: Performance: 8.682 2.764 +64: Performance: 739.567 0.032 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -54655,18 +54677,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 37 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.065 0.033 199.7 +64: Time: 0.001 0.001 192.9 64: (ns/day) (hour/ns) -64: Performance: 44.796 0.536 +64: Performance: 2136.128 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (241 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -54730,9 +54752,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.476 0.238 200.0 +64: Time: 0.004 0.002 195.0 64: (ns/day) (hour/ns) -64: Performance: 6.171 3.889 +64: Performance: 740.723 0.032 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -54747,18 +54769,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 55 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.087 0.044 199.8 +64: Time: 0.001 0.001 193.1 64: (ns/day) (hour/ns) -64: Performance: 33.560 0.715 +64: Performance: 2145.054 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (318 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -54822,9 +54844,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.463 0.232 200.0 +64: Time: 0.004 0.002 196.8 64: (ns/day) (hour/ns) -64: Performance: 6.338 3.787 +64: Performance: 736.913 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -54839,18 +54861,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 19 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.091 0.046 199.8 +64: Time: 0.001 0.001 193.2 64: (ns/day) (hour/ns) -64: Performance: 32.225 0.745 +64: Performance: 2212.857 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (322 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -54914,9 +54936,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.418 0.209 200.0 +64: Time: 0.004 0.002 196.5 64: (ns/day) (hour/ns) -64: Performance: 7.020 3.419 +64: Performance: 733.055 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -54931,18 +54953,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 36 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.072 0.036 199.7 +64: Time: 0.001 0.001 193.0 64: (ns/day) (hour/ns) -64: Performance: 40.816 0.588 +64: Performance: 2208.890 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (288 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -55002,9 +55024,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.408 0.204 199.9 +64: Time: 0.004 0.002 194.9 64: (ns/day) (hour/ns) -64: Performance: 7.194 3.336 +64: Performance: 816.730 0.029 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -55020,18 +55042,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 34 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.082 0.041 199.8 +64: Time: 0.001 0.001 193.1 64: (ns/day) (hour/ns) -64: Performance: 35.796 0.670 +64: Performance: 1987.930 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (308 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (18 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -55091,9 +55113,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.402 0.201 199.9 +64: Time: 0.003 0.002 195.0 64: (ns/day) (hour/ns) -64: Performance: 7.298 3.289 +64: Performance: 837.379 0.029 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -55109,18 +55131,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 58 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.076 0.038 199.7 +64: Time: 0.001 0.001 192.6 64: (ns/day) (hour/ns) -64: Performance: 38.417 0.625 +64: Performance: 1952.645 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (286 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (18 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -55180,9 +55202,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.356 0.178 199.9 +64: Time: 0.004 0.002 195.0 64: (ns/day) (hour/ns) -64: Performance: 8.253 2.908 +64: Performance: 781.405 0.031 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -55198,18 +55220,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 46 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.075 0.038 199.7 +64: Time: 0.001 0.001 192.5 64: (ns/day) (hour/ns) -64: Performance: 38.982 0.616 +64: Performance: 2019.205 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (266 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (18 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -55269,9 +55291,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.393 0.197 199.9 +64: Time: 0.003 0.002 194.9 64: (ns/day) (hour/ns) -64: Performance: 7.474 3.211 +64: Performance: 839.890 0.029 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -55287,18 +55309,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 56 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.094 0.047 199.8 +64: Time: 0.001 0.001 192.2 64: (ns/day) (hour/ns) -64: Performance: 31.162 0.770 +64: Performance: 2043.315 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (301 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (18 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -55358,9 +55380,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.307 0.153 199.9 +64: Time: 0.003 0.002 194.9 64: (ns/day) (hour/ns) -64: Performance: 9.576 2.506 +64: Performance: 854.570 0.028 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -55376,18 +55398,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 45 % of the run time was spent in pair search, +64: NOTE: 16 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.072 0.036 199.7 +64: Time: 0.001 0.001 193.2 64: (ns/day) (hour/ns) -64: Performance: 40.670 0.590 +64: Performance: 1907.305 0.013 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (235 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (19 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -55447,9 +55469,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.254 0.127 199.9 +64: Time: 0.003 0.002 195.0 64: (ns/day) (hour/ns) -64: Performance: 11.581 2.072 +64: Performance: 823.719 0.029 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -55465,18 +55487,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 35 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.048 0.024 199.6 +64: Time: 0.001 0.001 192.9 64: (ns/day) (hour/ns) -64: Performance: 61.215 0.392 +64: Performance: 2039.932 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (187 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (18 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -55536,9 +55558,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.227 0.114 199.9 +64: Time: 0.003 0.002 194.6 64: (ns/day) (hour/ns) -64: Performance: 12.928 1.856 +64: Performance: 842.878 0.028 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -55554,18 +55576,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.063 0.032 199.7 +64: Time: 0.001 0.001 191.9 64: (ns/day) (hour/ns) -64: Performance: 46.425 0.517 +64: Performance: 1973.917 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (176 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (18 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -55625,9 +55647,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.362 0.181 199.9 +64: Time: 0.003 0.002 194.9 64: (ns/day) (hour/ns) -64: Performance: 8.119 2.956 +64: Performance: 840.692 0.029 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -55643,18 +55665,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 45 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.087 0.044 199.8 +64: Time: 0.001 0.001 191.9 64: (ns/day) (hour/ns) -64: Performance: 33.574 0.715 +64: Performance: 1955.123 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (265 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (18 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -55714,9 +55736,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.344 0.172 199.9 +64: Time: 0.003 0.002 194.8 64: (ns/day) (hour/ns) -64: Performance: 8.543 2.809 +64: Performance: 839.089 0.029 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -55732,18 +55754,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 33 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.085 0.043 199.8 +64: Time: 0.001 0.001 192.5 64: (ns/day) (hour/ns) -64: Performance: 34.481 0.696 +64: Performance: 2053.531 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (270 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (18 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -55803,9 +55825,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.467 0.234 199.9 +64: Time: 0.003 0.002 195.0 64: (ns/day) (hour/ns) -64: Performance: 6.289 3.816 +64: Performance: 856.590 0.028 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -55821,18 +55843,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 37 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.125 0.063 199.8 +64: Time: 0.001 0.001 193.5 64: (ns/day) (hour/ns) -64: Performance: 23.457 1.023 +64: Performance: 2047.389 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (339 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (18 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -55892,9 +55914,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.398 0.199 199.9 +64: Time: 0.003 0.002 195.0 64: (ns/day) (hour/ns) -64: Performance: 7.374 3.255 +64: Performance: 841.496 0.029 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -55910,24 +55932,24 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 35 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.048 0.024 199.6 +64: Time: 0.001 0.001 192.8 64: (ns/day) (hour/ns) -64: Performance: 60.957 0.394 +64: Performance: 2040.607 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (270 ms) -64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (6762 ms total) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (18 ms) +64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (480 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 58 tests from 5 test suites ran. (15687 ms total) +64: [==========] 58 tests from 5 test suites ran. (1899 ms total) 64: [ PASSED ] 58 tests. -64/81 Test #64: MdrunNonIntegratorTests ........................ Passed 15.71 sec +64/81 Test #64: MdrunNonIntegratorTests ........................ Passed 1.92 sec test 65 Start 65: MdrunTpiTests @@ -55965,7 +55987,7 @@ 65: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] Simple/TpiTest.ReproducesOutput/0 (421 ms) +65: [ OK ] Simple/TpiTest.ReproducesOutput/0 (193 ms) 65: [ RUN ] Simple/TpiTest.ReproducesOutput/1 65: Ignoring obsolete mdp entry 'ns_type' 65: Generating 1-4 interactions: fudge = 0.5 @@ -55994,13 +56016,13 @@ 65: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] Simple/TpiTest.ReproducesOutput/1 (443 ms) -65: [----------] 2 tests from Simple/TpiTest (865 ms total) +65: [ OK ] Simple/TpiTest.ReproducesOutput/1 (140 ms) +65: [----------] 2 tests from Simple/TpiTest (334 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 2 tests from 1 test suite ran. (886 ms total) +65: [==========] 2 tests from 1 test suite ran. (349 ms total) 65: [ PASSED ] 2 tests. -65/81 Test #65: MdrunTpiTests .................................. Passed 0.93 sec +65/81 Test #65: MdrunTpiTests .................................. Passed 0.37 sec test 66 Start 66: MdrunMpiTests @@ -56044,18 +56066,18 @@ 66: starting mdrun 'spc2' 66: 0 steps, 0.0 ps. 66: -66: NOTE: 42 % of the run time was spent in domain decomposition, -66: 2 % of the run time was spent in pair search, +66: NOTE: 25 % of the run time was spent in domain decomposition, +66: 12 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: -66: NOTE: 31 % of the run time was spent communicating energies, +66: NOTE: 6 % of the run time was spent communicating energies, 66: you might want to increase some nst* mdp options 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.396 0.127 312.7 +66: Time: 0.001 0.000 279.6 66: (ns/day) (hour/ns) -66: Performance: 0.683 35.148 -66: Setting the LD random seed to -1115787830 +66: Performance: 294.744 0.081 +66: Setting the LD random seed to -1670381665 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -56064,8 +56086,8 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks (1460 ms) -66: [----------] 1 test from DomainDecompositionSpecialCasesTest (1468 ms total) +66: [ OK ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks (10 ms) +66: [----------] 1 test from DomainDecompositionSpecialCasesTest (10 ms total) 66: 66: [----------] 4 tests from MimicTest 66: [ RUN ] MimicTest.OneQuantumMol @@ -56104,19 +56126,16 @@ 66: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 84 % of the run time was spent in domain decomposition, -66: 2 % of the run time was spent in pair search, +66: NOTE: 17 % of the run time was spent in domain decomposition, +66: 8 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: -66: NOTE: 6 % of the run time was spent communicating energies, -66: you might want to increase some nst* mdp options -66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.350 0.356 379.3 +66: Time: 0.002 0.000 375.4 66: (ns/day) (hour/ns) -66: Performance: 0.243 98.881 +66: Performance: 206.607 0.116 66: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -2015924230 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -59119781 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: @@ -56125,7 +56144,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MimicTest.OneQuantumMol (1496 ms) +66: [ OK ] MimicTest.OneQuantumMol (9 ms) 66: [ RUN ] MimicTest.AllQuantumMol 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -56162,19 +56181,16 @@ 66: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 45 % of the run time was spent in domain decomposition, -66: 4 % of the run time was spent in pair search, +66: NOTE: 19 % of the run time was spent in domain decomposition, +66: 9 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: -66: NOTE: 38 % of the run time was spent communicating energies, -66: you might want to increase some nst* mdp options -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.669 0.167 399.9 +66: Time: 0.002 0.000 375.9 66: (ns/day) (hour/ns) -66: Performance: 0.517 46.444 +66: Performance: 209.291 0.115 66: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1660418997 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2145806332 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: @@ -56183,7 +56199,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MimicTest.AllQuantumMol (303 ms) +66: [ OK ] MimicTest.AllQuantumMol (9 ms) 66: [ RUN ] MimicTest.TwoQuantumMol 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -56220,16 +56236,16 @@ 66: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 90 % of the run time was spent in domain decomposition, -66: 1 % of the run time was spent in pair search, +66: NOTE: 18 % of the run time was spent in domain decomposition, +66: 12 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.919 0.492 390.4 +66: Time: 0.002 0.000 373.8 66: (ns/day) (hour/ns) -66: Performance: 0.176 136.538 +66: Performance: 207.020 0.116 66: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -139591940 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -394403 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: @@ -56238,7 +56254,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MimicTest.TwoQuantumMol (1729 ms) +66: [ OK ] MimicTest.TwoQuantumMol (8 ms) 66: [ RUN ] MimicTest.BondCuts 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -56275,19 +56291,16 @@ 66: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 84 % of the run time was spent in domain decomposition, -66: 1 % of the run time was spent in pair search, +66: NOTE: 14 % of the run time was spent in domain decomposition, +66: 8 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: -66: NOTE: 7 % of the run time was spent communicating energies, -66: you might want to increase some nst* mdp options -66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.763 0.465 379.4 +66: Time: 0.002 0.001 383.9 66: (ns/day) (hour/ns) -66: Performance: 0.186 129.031 +66: Performance: 147.103 0.163 66: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1607449855 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -473063426 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations 66: @@ -56304,8 +56317,8 @@ 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MimicTest.BondCuts (1765 ms) -66: [----------] 4 tests from MimicTest (5296 ms total) +66: [ OK ] MimicTest.BondCuts (21 ms) +66: [----------] 4 tests from MimicTest (49 ms total) 66: 66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -56361,7 +56374,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (2802 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (169 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -56418,7 +56431,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (984 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (144 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -56474,7 +56487,7 @@ 66: turning H bonds into constraints... 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (391 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (57 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -56537,7 +56550,7 @@ 66: turning H bonds into constraints... 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (795 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (54 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -56607,7 +56620,7 @@ 66: Converted 15 Constraints with virtual sites to connections, 7 left 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (788 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -56684,8 +56697,8 @@ 66: Converted 15 Constraints with virtual sites to connections, 7 left 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (1082 ms) -66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (6845 ms total) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) +66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (445 ms total) 66: 66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -56729,7 +56742,7 @@ 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (209 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -56774,7 +56787,7 @@ 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (88 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -56855,7 +56868,7 @@ 66: Excluding 3 bonded neighbours molecule type 'Glycine' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (481 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (54 ms) 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -56912,7 +56925,7 @@ 66: Excluding 3 bonded neighbours molecule type 'Glycine' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (752 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (53 ms) 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -56948,13 +56961,13 @@ 66: Excluding 3 bonded neighbours molecule type 'Glycine' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (96 ms) -66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1630 ms total) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (50 ms) +66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (169 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 17 tests from 4 test suites ran. (15301 ms total) +66: [==========] 17 tests from 4 test suites ran. (723 ms total) 66: [ PASSED ] 17 tests. -66/81 Test #66: MdrunMpiTests .................................. Passed 15.34 sec +66/81 Test #66: MdrunMpiTests .................................. Passed 0.74 sec test 67 Start 67: MdrunMultiSimTests @@ -56968,15 +56981,15 @@ 67: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (0 ms) 67: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 67: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (0 ms) -67: [----------] 2 tests from InNvt/MultiSimTerminationTest (6 ms total) +67: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 2 tests from 1 test suite ran. (19 ms total) +67: [==========] 2 tests from 1 test suite ran. (14 ms total) 67: [ PASSED ] 2 tests. 67: 67: YOU HAVE 4 DISABLED TESTS 67: -67/81 Test #67: MdrunMultiSimTests ............................. Passed 0.04 sec +67/81 Test #67: MdrunMultiSimTests ............................. Passed 0.03 sec test 68 Start 68: MdrunMultiSimReplexTests @@ -56991,12 +57004,12 @@ 68: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 1 test from 1 test suite ran. (16 ms total) +68: [==========] 1 test from 1 test suite ran. (8 ms total) 68: [ PASSED ] 1 test. 68: 68: YOU HAVE 4 DISABLED TESTS 68: -68/81 Test #68: MdrunMultiSimReplexTests ....................... Passed 0.04 sec +68/81 Test #68: MdrunMultiSimReplexTests ....................... Passed 0.02 sec test 69 Start 69: MdrunMultiSimReplexEquivalenceTests @@ -57054,7 +57067,7 @@ 70: 70: 70: There were 3 notes -70: Setting the LD random seed to -1077937191 +70: Setting the LD random seed to 1474920446 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -57077,7 +57090,7 @@ 70: Estimate for the relative computational load of the PME mesh part: 1.00 70: 70: This run will generate roughly 0 Mb of data -70: Setting the LD random seed to 2063575391 +70: Setting the LD random seed to -1513134786 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -57119,11 +57132,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.515 0.258 200.0 +70: Time: 0.030 0.015 199.5 70: (ns/day) (hour/ns) -70: Performance: 7.044 3.407 +70: Performance: 119.547 0.201 70: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (18027 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9726 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 70: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -57141,11 +57154,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.571 0.286 200.0 +70: Time: 0.028 0.014 199.4 70: (ns/day) (hour/ns) -70: Performance: 6.349 3.780 +70: Performance: 128.511 0.187 70: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (303 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (18 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 70: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 70: Test is being skipped because: @@ -57184,16 +57197,12 @@ 70: starting mdrun 'spc-and-methanol' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 15 % of the run time was spent in domain decomposition, -70: 5 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.035 0.018 199.4 +70: Time: 0.002 0.001 191.7 70: (ns/day) (hour/ns) -70: Performance: 4.915 4.883 +70: Performance: 66.505 0.361 70: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (44040 ms) +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (29871 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 70: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 70: Test is being skipped because: @@ -57290,11 +57299,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.423 0.212 200.0 +70: Time: 0.029 0.014 199.4 70: (ns/day) (hour/ns) -70: Performance: 8.570 2.801 +70: Performance: 126.242 0.190 70: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (224 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (19 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 70: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 70: Test is being skipped because: @@ -57311,10 +57320,10 @@ 70: Non-GPU build of GROMACS. 70: 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -70: [----------] 19 tests from ReproducesEnergies/PmeTest (62597 ms total) +70: [----------] 19 tests from ReproducesEnergies/PmeTest (39637 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 19 tests from 1 test suite ran. (62611 ms total) +70: [==========] 19 tests from 1 test suite ran. (39654 ms total) 70: [ PASSED ] 4 tests. 70: [ SKIPPED ] 15 tests, listed below: 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -57332,7 +57341,7 @@ 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -70/81 Test #70: MdrunMpi1RankPmeTests .......................... Passed 62.63 sec +70/81 Test #70: MdrunMpi1RankPmeTests .......................... Passed 39.67 sec test 71 Start 71: MdrunMpi2RankPmeTests @@ -57377,7 +57386,7 @@ 71: 71: 71: There were 3 notes -71: Setting the LD random seed to -269223493 +71: Setting the LD random seed to -151111681 71: 71: Generated 8 of the 10 non-bonded parameter combinations 71: @@ -57400,7 +57409,7 @@ 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to 2147482523 +71: Setting the LD random seed to -889589923 71: 71: Generated 8 of the 10 non-bonded parameter combinations 71: @@ -57444,20 +57453,20 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 3.5%. -71: The balanceable part of the MD step is 26%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 0.9%. +71: Average load imbalance: 13.5%. +71: The balanceable part of the MD step is 8%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 1.1%. 71: 71: -71: NOTE: 10 % of the run time was spent communicating energies, +71: NOTE: 7 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 2.945 0.736 399.9 +71: Time: 0.044 0.011 398.3 71: (ns/day) (hour/ns) -71: Performance: 2.464 9.741 +71: Performance: 163.886 0.146 71: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (15120 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9701 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 71: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -57476,22 +57485,18 @@ 71: 71: 71: Dynamic load balancing report: -71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 12.3%. -71: The balanceable part of the MD step is 23%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 2.8%. -71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -71: +71: DLB was off during the run due to low measured imbalance. +71: Average load imbalance: 15.7%. +71: The balanceable part of the MD step is 8%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 1.3%. 71: -71: NOTE: 11 % of the run time was spent communicating energies, -71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 5.545 1.386 400.0 +71: Time: 0.042 0.011 398.3 71: (ns/day) (hour/ns) -71: Performance: 1.309 18.339 +71: Performance: 171.668 0.140 71: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (1567 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (20 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 71: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 71: Test is being skipped because: @@ -57533,19 +57538,12 @@ 71: starting mdrun 'spc-and-methanol' 71: 0 steps, 0.0 ps. 71: -71: NOTE: 22 % of the run time was spent in domain decomposition, -71: 1 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: -71: NOTE: 11 % of the run time was spent communicating energies, -71: you might want to increase some nst* mdp options -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.913 0.228 399.6 +71: Time: 0.007 0.002 382.2 71: (ns/day) (hour/ns) -71: Performance: 0.378 63.454 +71: Performance: 47.318 0.507 71: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (75515 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (30706 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 71: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 71: Test is being skipped because: @@ -57581,11 +57579,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.209 0.312 387.3 +71: Time: 4.510 1.128 400.0 71: (ns/day) (hour/ns) -71: Performance: 5.812 4.130 +71: Performance: 1.609 14.915 71: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (11707 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (6623 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto 71: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -57603,11 +57601,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 2.106 0.551 382.1 +71: Time: 1.249 0.312 399.9 71: (ns/day) (hour/ns) -71: Performance: 3.292 7.290 +71: Performance: 5.808 4.132 71: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (664 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (479 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 71: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 71: Test is being skipped because: @@ -57646,16 +57644,12 @@ 71: starting mdrun 'spc-and-methanol' 71: 0 steps, 0.0 ps. 71: -71: NOTE: 11 % of the run time was spent in domain decomposition, -71: 5 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.186 0.047 399.5 +71: Time: 0.015 0.004 394.2 71: (ns/day) (hour/ns) -71: Performance: 1.858 12.920 +71: Performance: 22.864 1.050 71: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (36639 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (20172 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 71: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 71: Test is being skipped because: @@ -57690,22 +57684,18 @@ 71: 71: 71: Dynamic load balancing report: -71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 10.7%. -71: The balanceable part of the MD step is 27%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 2.9%. -71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -71: +71: DLB was off during the run due to low measured imbalance. +71: Average load imbalance: 9.6%. +71: The balanceable part of the MD step is 7%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 0.7%. 71: -71: NOTE: 12 % of the run time was spent communicating energies, -71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 3.995 0.999 400.0 +71: Time: 0.037 0.009 398.2 71: (ns/day) (hour/ns) -71: Performance: 1.816 13.213 +71: Performance: 194.877 0.123 71: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (1263 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (18 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 71: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 71: Test is being skipped because: @@ -57724,10 +57714,10 @@ 71: Non-GPU build of GROMACS. 71: 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -71: [----------] 19 tests from ReproducesEnergies/PmeTest (142480 ms total) +71: [----------] 19 tests from ReproducesEnergies/PmeTest (67723 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 19 tests from 1 test suite ran. (142496 ms total) +71: [==========] 19 tests from 1 test suite ran. (67747 ms total) 71: [ PASSED ] 7 tests. 71: [ SKIPPED ] 12 tests, listed below: 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -57742,7 +57732,7 @@ 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -71/81 Test #71: MdrunMpi2RankPmeTests .......................... Passed 142.51 sec +71/81 Test #71: MdrunMpi2RankPmeTests .......................... Passed 67.77 sec test 72 Start 72: MdrunMpiCoordinationBasicTestsOneRank @@ -57797,9 +57787,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.003 0.003 98.9 +72: Time: 0.002 0.002 97.9 72: (ns/day) (hour/ns) -72: Performance: 484.361 0.050 +72: Performance: 957.060 0.025 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -57844,9 +57834,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 95.5 +72: Time: 0.001 0.001 95.8 72: (ns/day) (hour/ns) -72: Performance: 2589.573 0.009 +72: Performance: 2312.535 0.010 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -57906,9 +57896,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 95.3 +72: Time: 0.000 0.001 95.2 72: (ns/day) (hour/ns) -72: Performance: 2702.015 0.009 +72: Performance: 2845.540 0.008 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -57964,9 +57954,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 95.2 +72: Time: 0.001 0.001 95.4 72: (ns/day) (hour/ns) -72: Performance: 2715.114 0.009 +72: Performance: 2641.764 0.009 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 72: @@ -58022,9 +58012,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 95.2 +72: Time: 0.001 0.001 95.4 72: (ns/day) (hour/ns) -72: Performance: 2699.647 0.009 +72: Performance: 2658.867 0.009 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 72: @@ -58080,18 +58070,18 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 94.9 +72: Time: 0.001 0.001 95.4 72: (ns/day) (hour/ns) -72: Performance: 2709.144 0.009 +72: Performance: 2788.861 0.009 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -72: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (43 ms) -72: [----------] 1 test from BasicPropagators/PeriodicActionsTest (43 ms total) +72: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (23 ms) +72: [----------] 1 test from BasicPropagators/PeriodicActionsTest (23 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 1 test from 1 test suite ran. (52 ms total) +72: [==========] 1 test from 1 test suite ran. (30 ms total) 72: [ PASSED ] 1 test. -72/81 Test #72: MdrunMpiCoordinationBasicTestsOneRank .......... Passed 0.07 sec +72/81 Test #72: MdrunMpiCoordinationBasicTestsOneRank .......... Passed 0.04 sec test 73 Start 73: MdrunMpiCoordinationBasicTestsTwoRanks @@ -58150,29 +58140,19 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 16.5%. -73: The balanceable part of the MD step is 50%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 8.2%. -73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +73: DLB was off during the run due to low measured imbalance. +73: Average load imbalance: 0.7%. +73: The balanceable part of the MD step is 61%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 0.4%. 73: -73: NOTE: 8.2 % of the available CPU time was lost due to load imbalance -73: in the domain decomposition. -73: You can consider manually changing the decomposition (option -dd); -73: e.g. by using fewer domains along the box dimension in which there is -73: considerable inhomogeneity in the simulated system. -73: -73: NOTE: 13 % of the run time was spent in domain decomposition, -73: 0 % of the run time was spent in pair search, -73: you might want to increase nstlist (this has no effect on accuracy) 73: -73: NOTE: 40 % of the run time was spent communicating energies, +73: NOTE: 34 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 2.220 1.132 196.1 +73: Time: 0.006 0.003 195.6 73: (ns/day) (hour/ns) -73: Performance: 1.298 18.497 +73: Performance: 448.729 0.053 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -58222,18 +58202,18 @@ 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 1.2%. -73: The balanceable part of the MD step is 58%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 0.7%. +73: Average load imbalance: 0.8%. +73: The balanceable part of the MD step is 62%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 0.5%. 73: 73: -73: NOTE: 27 % of the run time was spent communicating energies, +73: NOTE: 24 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.001 0.001 190.1 +73: Time: 0.003 0.002 190.4 73: (ns/day) (hour/ns) -73: Performance: 1892.074 0.013 +73: Performance: 953.210 0.025 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -58297,29 +58277,19 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 16.9%. -73: The balanceable part of the MD step is 52%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 8.9%. -73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +73: DLB was off during the run due to low measured imbalance. +73: Average load imbalance: 2.8%. +73: The balanceable part of the MD step is 57%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 1.6%. 73: -73: NOTE: 8.9 % of the available CPU time was lost due to load imbalance -73: in the domain decomposition. -73: You can consider manually changing the decomposition (option -dd); -73: e.g. by using fewer domains along the box dimension in which there is -73: considerable inhomogeneity in the simulated system. -73: -73: NOTE: 15 % of the run time was spent in domain decomposition, -73: 0 % of the run time was spent in pair search, -73: you might want to increase nstlist (this has no effect on accuracy) 73: -73: NOTE: 53 % of the run time was spent communicating energies, +73: NOTE: 26 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 1.816 0.933 194.7 +73: Time: 0.003 0.001 189.7 73: (ns/day) (hour/ns) -73: Performance: 1.575 15.242 +73: Performance: 1005.319 0.024 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -58379,29 +58349,19 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 16.4%. -73: The balanceable part of the MD step is 52%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 8.6%. -73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +73: DLB was off during the run due to low measured imbalance. +73: Average load imbalance: 0.6%. +73: The balanceable part of the MD step is 56%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 0.3%. 73: -73: NOTE: 8.6 % of the available CPU time was lost due to load imbalance -73: in the domain decomposition. -73: You can consider manually changing the decomposition (option -dd); -73: e.g. by using fewer domains along the box dimension in which there is -73: considerable inhomogeneity in the simulated system. -73: -73: NOTE: 14 % of the run time was spent in domain decomposition, -73: 0 % of the run time was spent in pair search, -73: you might want to increase nstlist (this has no effect on accuracy) 73: -73: NOTE: 48 % of the run time was spent communicating energies, +73: NOTE: 29 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 1.868 0.970 192.6 +73: Time: 0.003 0.001 189.3 73: (ns/day) (hour/ns) -73: Performance: 1.514 15.849 +73: Performance: 1091.626 0.022 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 73: @@ -58461,29 +58421,19 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 18.6%. -73: The balanceable part of the MD step is 47%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 8.7%. -73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +73: DLB was off during the run due to low measured imbalance. +73: Average load imbalance: 2.4%. +73: The balanceable part of the MD step is 57%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 1.4%. 73: -73: NOTE: 8.7 % of the available CPU time was lost due to load imbalance -73: in the domain decomposition. -73: You can consider manually changing the decomposition (option -dd); -73: e.g. by using fewer domains along the box dimension in which there is -73: considerable inhomogeneity in the simulated system. -73: -73: NOTE: 13 % of the run time was spent in domain decomposition, -73: 0 % of the run time was spent in pair search, -73: you might want to increase nstlist (this has no effect on accuracy) 73: -73: NOTE: 50 % of the run time was spent communicating energies, +73: NOTE: 27 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.814 0.407 200.0 +73: Time: 0.003 0.002 169.6 73: (ns/day) (hour/ns) -73: Performance: 3.610 6.648 +73: Performance: 800.441 0.030 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 73: @@ -58544,28 +58494,28 @@ 73: 73: Dynamic load balancing report: 73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 6.3%. -73: The balanceable part of the MD step is 52%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 3.3%. +73: Average load imbalance: 4.7%. +73: The balanceable part of the MD step is 56%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 2.6%. 73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 73: 73: -73: NOTE: 30 % of the run time was spent communicating energies, +73: NOTE: 34 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.001 0.001 189.7 +73: Time: 0.004 0.002 193.4 73: (ns/day) (hour/ns) -73: Performance: 1889.173 0.013 +73: Performance: 757.062 0.032 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -73: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (7696 ms) -73: [----------] 1 test from BasicPropagators/PeriodicActionsTest (7704 ms total) +73: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (60 ms) +73: [----------] 1 test from BasicPropagators/PeriodicActionsTest (60 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 1 test from 1 test suite ran. (7717 ms total) +73: [==========] 1 test from 1 test suite ran. (76 ms total) 73: [ PASSED ] 1 test. -73/81 Test #73: MdrunMpiCoordinationBasicTestsTwoRanks ......... Passed 7.74 sec +73/81 Test #73: MdrunMpiCoordinationBasicTestsTwoRanks ......... Passed 0.09 sec test 74 Start 74: MdrunMpiCoordinationCouplingTestsOneRank @@ -58620,9 +58570,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.8 +74: Time: 0.002 0.002 95.7 74: (ns/day) (hour/ns) -74: Performance: 905.171 0.027 +74: Performance: 680.653 0.035 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -58667,9 +58617,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.3 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 2455.398 0.010 +74: Performance: 1724.208 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -58724,9 +58674,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.6 +74: Time: 0.001 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 2932.220 0.008 +74: Performance: 2278.326 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -58782,9 +58732,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.3 +74: Time: 0.001 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2563.709 0.009 +74: Performance: 2158.582 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 74: @@ -58840,9 +58790,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2703.200 0.009 +74: Performance: 2303.887 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 74: @@ -58898,12 +58848,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.7 +74: Time: 0.001 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2765.078 0.009 +74: Performance: 2377.690 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (54 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (36 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -58961,7 +58911,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 96.0 74: (ns/day) (hour/ns) -74: Performance: 2009.982 0.012 +74: Performance: 1569.978 0.015 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -59016,9 +58966,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.1 +74: Time: 0.001 0.001 95.4 74: (ns/day) (hour/ns) -74: Performance: 2423.522 0.010 +74: Performance: 2333.558 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -59075,9 +59025,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.9 +74: Time: 0.001 0.001 94.7 74: (ns/day) (hour/ns) -74: Performance: 2824.665 0.008 +74: Performance: 2655.428 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -59135,9 +59085,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2604.902 0.009 +74: Performance: 2376.772 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 74: @@ -59197,7 +59147,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 2631.608 0.009 +74: Performance: 2481.109 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 74: @@ -59255,12 +59205,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.6 +74: Time: 0.001 0.001 94.7 74: (ns/day) (hour/ns) -74: Performance: 2598.310 0.009 +74: Performance: 2576.576 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (76 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (28 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -59306,9 +59256,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 96.1 74: (ns/day) (hour/ns) -74: Performance: 1928.198 0.012 +74: Performance: 1945.246 0.012 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -59353,9 +59303,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.0 +74: Time: 0.001 0.001 95.5 74: (ns/day) (hour/ns) -74: Performance: 2374.025 0.010 +74: Performance: 2330.028 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -59402,9 +59352,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.009 5.6 +74: Time: 0.000 0.001 94.4 74: (ns/day) (hour/ns) -74: Performance: 171.604 0.140 +74: Performance: 2872.072 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -59452,9 +59402,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.009 6.2 +74: Time: 0.001 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 170.121 0.141 +74: Performance: 2749.038 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 74: @@ -59504,7 +59454,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 94.7 74: (ns/day) (hour/ns) -74: Performance: 2597.215 0.009 +74: Performance: 2689.041 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 74: @@ -59552,12 +59502,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.1 +74: Time: 0.001 0.001 94.7 74: (ns/day) (hour/ns) -74: Performance: 2650.858 0.009 +74: Performance: 2696.102 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (72 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (24 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -59599,9 +59549,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.1 +74: Time: 0.001 0.001 95.8 74: (ns/day) (hour/ns) -74: Performance: 2142.070 0.011 +74: Performance: 2222.436 0.011 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -59642,9 +59592,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 95.4 74: (ns/day) (hour/ns) -74: Performance: 2541.499 0.009 +74: Performance: 2631.608 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -59695,9 +59645,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.000 94.8 +74: Time: 0.000 0.001 95.0 74: (ns/day) (hour/ns) -74: Performance: 2977.571 0.008 +74: Performance: 2884.173 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -59749,9 +59699,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.9 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 2721.110 0.009 +74: Performance: 2689.041 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 74: @@ -59803,9 +59753,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.6 +74: Time: 0.001 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 2805.371 0.009 +74: Performance: 2684.355 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 74: @@ -59857,12 +59807,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.6 +74: Time: 0.000 0.001 94.7 74: (ns/day) (hour/ns) -74: Performance: 2798.998 0.009 +74: Performance: 2923.870 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (71 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -59914,9 +59864,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.009 8.1 +74: Time: 0.001 0.001 95.9 74: (ns/day) (hour/ns) -74: Performance: 166.863 0.144 +74: Performance: 2138.353 0.011 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -59967,9 +59917,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.1 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2354.967 0.010 +74: Performance: 2603.801 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -60022,9 +59972,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.2 +74: Time: 0.000 0.000 94.6 74: (ns/day) (hour/ns) -74: Performance: 170.597 0.141 +74: Performance: 2996.398 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -60078,9 +60028,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.4 +74: Time: 0.001 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 168.950 0.142 +74: Performance: 2713.918 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 74: @@ -60134,9 +60084,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.3 +74: Time: 0.001 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 167.149 0.144 +74: Performance: 2702.015 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 74: @@ -60190,12 +60140,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.4 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 169.247 0.142 +74: Performance: 2731.971 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (76 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -60237,9 +60187,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.6 +74: Time: 0.001 0.001 95.8 74: (ns/day) (hour/ns) -74: Performance: 164.854 0.146 +74: Performance: 2087.629 0.011 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -60280,9 +60230,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.5 +74: Time: 0.001 0.001 95.3 74: (ns/day) (hour/ns) -74: Performance: 167.058 0.144 +74: Performance: 2624.880 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -60325,9 +60275,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.5 +74: Time: 0.000 0.000 94.8 74: (ns/day) (hour/ns) -74: Performance: 168.922 0.142 +74: Performance: 2953.305 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -60371,9 +60321,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.5 +74: Time: 0.001 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 167.745 0.143 +74: Performance: 2728.341 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 74: @@ -60417,9 +60367,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.5 +74: Time: 0.001 0.001 94.7 74: (ns/day) (hour/ns) -74: Performance: 167.699 0.143 +74: Performance: 2757.652 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 74: @@ -60463,12 +60413,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.5 +74: Time: 0.000 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 167.978 0.143 +74: Performance: 2819.494 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (72 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -60510,9 +60460,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.6 +74: Time: 0.001 0.001 95.8 74: (ns/day) (hour/ns) -74: Performance: 163.867 0.146 +74: Performance: 2163.890 0.011 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -60553,9 +60503,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.6 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 167.013 0.144 +74: Performance: 2641.764 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -60597,13 +60547,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 93 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.6 +74: Time: 0.000 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 169.145 0.142 +74: Performance: 2900.468 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -60647,9 +60594,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.5 +74: Time: 0.001 0.001 95.0 74: (ns/day) (hour/ns) -74: Performance: 167.969 0.143 +74: Performance: 2696.102 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 74: @@ -60693,9 +60640,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.5 +74: Time: 0.001 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 167.790 0.143 +74: Performance: 2767.562 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 74: @@ -60739,12 +60686,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.5 +74: Time: 0.001 0.001 94.7 74: (ns/day) (hour/ns) -74: Performance: 168.308 0.143 +74: Performance: 2712.723 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (72 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -60790,9 +60737,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.005 99.2 +74: Time: 0.001 0.001 95.8 74: (ns/day) (hour/ns) -74: Performance: 299.072 0.080 +74: Performance: 2238.588 0.011 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -60837,9 +60784,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.005 99.2 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 307.922 0.078 +74: Performance: 2715.114 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -60894,9 +60841,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.6 +74: Time: 0.000 0.000 94.6 74: (ns/day) (hour/ns) -74: Performance: 166.085 0.145 +74: Performance: 3088.017 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -60952,9 +60899,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.5 +74: Time: 0.000 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2385.054 0.010 +74: Performance: 2844.226 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 74: @@ -61010,9 +60957,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.9 +74: Time: 0.000 0.001 94.7 74: (ns/day) (hour/ns) -74: Performance: 2810.490 0.009 +74: Performance: 2885.524 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 74: @@ -61068,12 +61015,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.6 +74: Time: 0.000 0.001 94.7 74: (ns/day) (hour/ns) -74: Performance: 2749.038 0.009 +74: Performance: 2886.876 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (48 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -61131,7 +61078,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 95.7 74: (ns/day) (hour/ns) -74: Performance: 2027.845 0.012 +74: Performance: 2190.823 0.011 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -61186,9 +61133,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.7 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 2493.158 0.010 +74: Performance: 2653.141 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -61245,9 +61192,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.0 +74: Time: 0.000 0.000 94.6 74: (ns/day) (hour/ns) -74: Performance: 2877.438 0.008 +74: Performance: 2987.679 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -61305,9 +61252,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.5 +74: Time: 0.001 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 2672.709 0.009 +74: Performance: 2706.763 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 74: @@ -61365,9 +61312,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.000 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2523.799 0.010 +74: Performance: 2828.555 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 74: @@ -61425,12 +61372,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.4 +74: Time: 0.001 0.001 94.5 74: (ns/day) (hour/ns) -74: Performance: 2620.414 0.009 +74: Performance: 2740.478 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (57 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -61476,9 +61423,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.001 95.9 74: (ns/day) (hour/ns) -74: Performance: 1999.544 0.012 +74: Performance: 2161.612 0.011 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -61525,7 +61472,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2375.856 0.010 +74: Performance: 2640.632 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -61572,9 +61519,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.7 +74: Time: 0.000 0.000 94.4 74: (ns/day) (hour/ns) -74: Performance: 2823.370 0.009 +74: Performance: 2987.679 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -61622,9 +61569,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.2 +74: Time: 0.001 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2221.635 0.011 +74: Performance: 2683.185 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 74: @@ -61672,9 +61619,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.6 +74: Time: 0.001 0.001 94.5 74: (ns/day) (hour/ns) -74: Performance: 898.701 0.027 +74: Performance: 2736.825 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 74: @@ -61722,12 +61669,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.2 +74: Time: 0.000 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 2672.709 0.009 +74: Performance: 2800.270 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (55 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -61775,7 +61722,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 95.6 74: (ns/day) (hour/ns) -74: Performance: 2015.242 0.012 +74: Performance: 2208.890 0.011 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -61820,9 +61767,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.9 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 2421.617 0.010 +74: Performance: 2634.984 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -61869,9 +61816,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.1 +74: Time: 0.000 0.000 94.5 74: (ns/day) (hour/ns) -74: Performance: 2810.490 0.009 +74: Performance: 3031.788 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -61919,9 +61866,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.7 +74: Time: 0.000 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2656.573 0.009 +74: Performance: 2791.388 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 74: @@ -61969,9 +61916,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.004 98.7 +74: Time: 0.000 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 368.038 0.065 +74: Performance: 2788.861 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 74: @@ -62019,12 +61966,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.6 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2725.926 0.009 +74: Performance: 2781.306 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (37 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -62066,9 +62013,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.7 +74: Time: 0.001 0.001 96.6 74: (ns/day) (hour/ns) -74: Performance: 1928.198 0.012 +74: Performance: 2139.095 0.011 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -62109,9 +62056,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.1 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 773.458 0.031 +74: Performance: 2613.744 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -62162,9 +62109,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.3 +74: Time: 0.000 0.001 95.9 74: (ns/day) (hour/ns) -74: Performance: 2775.042 0.009 +74: Performance: 2907.312 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -62216,9 +62163,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 95.7 74: (ns/day) (hour/ns) -74: Performance: 2613.744 0.009 +74: Performance: 2767.562 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 74: @@ -62270,9 +62217,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.9 +74: Time: 0.001 0.001 95.7 74: (ns/day) (hour/ns) -74: Performance: 1099.517 0.022 +74: Performance: 2786.338 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 74: @@ -62324,12 +62271,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.6 +74: Time: 0.001 0.001 95.9 74: (ns/day) (hour/ns) -74: Performance: 2534.181 0.009 +74: Performance: 2721.110 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (30 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (22 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -62381,9 +62328,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.6 +74: Time: 0.001 0.001 96.4 74: (ns/day) (hour/ns) -74: Performance: 1948.938 0.012 +74: Performance: 2015.901 0.012 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -62434,9 +62381,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.1 +74: Time: 0.002 0.002 96.9 74: (ns/day) (hour/ns) -74: Performance: 2380.446 0.010 +74: Performance: 694.464 0.035 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -62489,9 +62436,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.4 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 2777.545 0.009 +74: Performance: 1248.347 0.019 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -62545,9 +62492,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.4 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2573.347 0.009 +74: Performance: 1159.314 0.021 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 74: @@ -62601,9 +62548,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.6 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2558.386 0.009 +74: Performance: 1174.341 0.020 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 74: @@ -62657,12 +62604,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 97.6 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 978.338 0.025 +74: Performance: 1244.564 0.019 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (31 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (49 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -62704,9 +62651,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.3 +74: Time: 0.002 0.002 97.2 74: (ns/day) (hour/ns) -74: Performance: 1892.074 0.013 +74: Performance: 866.103 0.028 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -62747,9 +62694,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.001 96.7 74: (ns/day) (hour/ns) -74: Performance: 2362.191 0.010 +74: Performance: 1055.981 0.023 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -62792,9 +62739,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 2757.652 0.009 +74: Performance: 1172.553 0.020 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -62838,9 +62785,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.9 +74: Time: 0.001 0.001 96.6 74: (ns/day) (hour/ns) -74: Performance: 845.655 0.028 +74: Performance: 1131.007 0.021 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 74: @@ -62884,9 +62831,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 2572.273 0.009 +74: Performance: 1921.583 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 74: @@ -62930,12 +62877,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.7 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2514.528 0.010 +74: Performance: 1961.348 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (30 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (43 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -62981,9 +62928,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.5 +74: Time: 0.001 0.001 97.6 74: (ns/day) (hour/ns) -74: Performance: 1676.808 0.014 +74: Performance: 1324.005 0.018 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -63028,9 +62975,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.1 +74: Time: 0.001 0.001 97.2 74: (ns/day) (hour/ns) -74: Performance: 1919.188 0.013 +74: Performance: 1508.840 0.016 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -63085,9 +63032,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.7 +74: Time: 0.001 0.001 97.2 74: (ns/day) (hour/ns) -74: Performance: 1912.634 0.013 +74: Performance: 1794.522 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -63145,7 +63092,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 97.1 74: (ns/day) (hour/ns) -74: Performance: 1911.447 0.013 +74: Performance: 1785.679 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 74: @@ -63201,9 +63148,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.1 +74: Time: 0.001 0.001 97.2 74: (ns/day) (hour/ns) -74: Performance: 1890.333 0.013 +74: Performance: 1747.686 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 74: @@ -63259,9 +63206,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 98.9 +74: Time: 0.001 0.001 97.4 74: (ns/day) (hour/ns) -74: Performance: 573.719 0.042 +74: Performance: 1797.664 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (30 ms) @@ -63320,9 +63267,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.6 +74: Time: 0.001 0.001 98.0 74: (ns/day) (hour/ns) -74: Performance: 1506.258 0.016 +74: Performance: 1078.158 0.022 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -63377,9 +63324,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.3 +74: Time: 0.001 0.001 97.2 74: (ns/day) (hour/ns) -74: Performance: 1818.357 0.013 +74: Performance: 1743.729 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -63436,9 +63383,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.0 +74: Time: 0.001 0.001 96.7 74: (ns/day) (hour/ns) -74: Performance: 2026.511 0.012 +74: Performance: 1923.382 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -63496,9 +63443,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.3 +74: Time: 0.001 0.001 96.9 74: (ns/day) (hour/ns) -74: Performance: 1799.239 0.013 +74: Performance: 1779.490 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 74: @@ -63556,9 +63503,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.0 +74: Time: 0.001 0.001 97.2 74: (ns/day) (hour/ns) -74: Performance: 1767.746 0.014 +74: Performance: 1766.225 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 74: @@ -63618,10 +63565,10 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 96.9 74: (ns/day) (hour/ns) -74: Performance: 1894.984 0.013 +74: Performance: 1698.537 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (29 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (28 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -63663,9 +63610,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.0 +74: Time: 0.001 0.001 96.9 74: (ns/day) (hour/ns) -74: Performance: 1659.643 0.014 +74: Performance: 1637.585 0.015 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -63706,9 +63653,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.4 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 1864.022 0.013 +74: Performance: 1847.254 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -63759,9 +63706,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.3 +74: Time: 0.001 0.001 96.1 74: (ns/day) (hour/ns) -74: Performance: 2130.219 0.011 +74: Performance: 2055.587 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -63813,9 +63760,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.2 +74: Time: 0.001 0.001 96.1 74: (ns/day) (hour/ns) -74: Performance: 1900.831 0.013 +74: Performance: 2005.402 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 74: @@ -63869,7 +63816,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 1896.151 0.013 +74: Performance: 1977.084 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 74: @@ -63923,10 +63870,10 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 96.4 74: (ns/day) (hour/ns) -74: Performance: 1955.744 0.012 +74: Performance: 1919.786 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (31 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (25 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -63978,9 +63925,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.9 +74: Time: 0.001 0.001 96.7 74: (ns/day) (hour/ns) -74: Performance: 1567.581 0.015 +74: Performance: 1606.413 0.015 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -64031,9 +63978,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.1 +74: Time: 0.001 0.001 96.6 74: (ns/day) (hour/ns) -74: Performance: 1565.987 0.015 +74: Performance: 1845.594 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -64088,7 +64035,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 1958.853 0.012 +74: Performance: 1982.811 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -64142,9 +64089,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.5 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 1820.506 0.013 +74: Performance: 1766.732 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 74: @@ -64198,9 +64145,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.6 +74: Time: 0.001 0.001 96.4 74: (ns/day) (hour/ns) -74: Performance: 1838.983 0.013 +74: Performance: 1808.747 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 74: @@ -64254,12 +64201,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.7 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 1913.822 0.013 +74: Performance: 1793.999 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (51 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (26 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -64301,9 +64248,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.9 +74: Time: 0.001 0.001 96.6 74: (ns/day) (hour/ns) -74: Performance: 1559.644 0.015 +74: Performance: 1567.182 0.015 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -64344,9 +64291,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.5 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 162.211 0.148 +74: Performance: 1766.225 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -64389,9 +64336,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.8 +74: Time: 0.001 0.001 96.4 74: (ns/day) (hour/ns) -74: Performance: 832.963 0.029 +74: Performance: 2011.951 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -64435,9 +64382,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.5 +74: Time: 0.001 0.001 96.4 74: (ns/day) (hour/ns) -74: Performance: 1713.180 0.014 +74: Performance: 1832.419 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 74: @@ -64481,9 +64428,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.6 +74: Time: 0.001 0.001 96.4 74: (ns/day) (hour/ns) -74: Performance: 1884.550 0.013 +74: Performance: 1903.768 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 74: @@ -64527,12 +64474,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.5 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 1822.122 0.013 +74: Performance: 1868.545 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (64 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (26 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -64574,9 +64521,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.6 +74: Time: 0.001 0.001 97.2 74: (ns/day) (hour/ns) -74: Performance: 157.875 0.152 +74: Performance: 1389.085 0.017 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -64616,13 +64563,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 44 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.0 +74: Time: 0.001 0.001 96.6 74: (ns/day) (hour/ns) -74: Performance: 755.994 0.032 +74: Performance: 1544.008 0.016 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -64673,9 +64617,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.8 +74: Time: 0.001 0.001 96.9 74: (ns/day) (hour/ns) -74: Performance: 1592.296 0.015 +74: Performance: 1629.356 0.015 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -64727,9 +64671,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.1 +74: Time: 0.002 0.002 97.5 74: (ns/day) (hour/ns) -74: Performance: 1573.989 0.015 +74: Performance: 634.328 0.038 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 74: @@ -64781,9 +64725,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.8 +74: Time: 0.002 0.002 97.4 74: (ns/day) (hour/ns) -74: Performance: 1565.589 0.015 +74: Performance: 650.744 0.037 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 74: @@ -64835,12 +64779,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.7 +74: Time: 0.002 0.002 97.4 74: (ns/day) (hour/ns) -74: Performance: 1542.462 0.016 +74: Performance: 666.947 0.036 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (58 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (41 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -64888,9 +64832,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.7 +74: Time: 0.004 0.004 97.7 74: (ns/day) (hour/ns) -74: Performance: 1032.271 0.023 +74: Performance: 403.920 0.059 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -64937,9 +64881,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.7 +74: Time: 0.003 0.003 97.6 74: (ns/day) (hour/ns) -74: Performance: 1160.843 0.021 +74: Performance: 491.511 0.049 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -64996,9 +64940,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.006 0.006 99.1 +74: Time: 0.002 0.002 96.9 74: (ns/day) (hour/ns) -74: Performance: 257.302 0.093 +74: Performance: 698.559 0.034 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -65056,9 +65000,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.5 +74: Time: 0.003 0.003 97.8 74: (ns/day) (hour/ns) -74: Performance: 1137.901 0.021 +74: Performance: 556.915 0.043 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 74: @@ -65116,9 +65060,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.0 +74: Time: 0.002 0.002 97.3 74: (ns/day) (hour/ns) -74: Performance: 1199.259 0.020 +74: Performance: 649.304 0.037 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 74: @@ -65176,12 +65120,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.8 +74: Time: 0.002 0.002 97.0 74: (ns/day) (hour/ns) -74: Performance: 693.448 0.035 +74: Performance: 851.146 0.028 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (67 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (56 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -65223,9 +65167,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.9 +74: Time: 0.001 0.001 97.3 74: (ns/day) (hour/ns) -74: Performance: 1267.090 0.019 +74: Performance: 1036.265 0.023 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65266,9 +65210,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.5 +74: Time: 0.001 0.001 97.2 74: (ns/day) (hour/ns) -74: Performance: 1365.985 0.018 +74: Performance: 1155.834 0.021 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -65311,9 +65255,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.6 +74: Time: 0.001 0.001 96.9 74: (ns/day) (hour/ns) -74: Performance: 1579.639 0.015 +74: Performance: 1361.457 0.018 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -65357,9 +65301,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.1 +74: Time: 0.001 0.001 96.9 74: (ns/day) (hour/ns) -74: Performance: 810.925 0.030 +74: Performance: 1057.431 0.023 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 74: @@ -65403,9 +65347,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.6 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 1431.032 0.017 +74: Performance: 1356.063 0.018 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 74: @@ -65449,18 +65393,18 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.7 +74: Time: 0.001 0.001 97.1 74: (ns/day) (hour/ns) -74: Performance: 1467.157 0.016 +74: Performance: 1415.903 0.017 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (60 ms) -74: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (1188 ms total) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (35 ms) +74: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (664 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 22 tests from 1 test suite ran. (1208 ms total) +74: [==========] 22 tests from 1 test suite ran. (677 ms total) 74: [ PASSED ] 22 tests. -74/81 Test #74: MdrunMpiCoordinationCouplingTestsOneRank ....... Passed 1.25 sec +74/81 Test #74: MdrunMpiCoordinationCouplingTestsOneRank ....... Passed 0.70 sec test 75 Start 75: MdrunMpiCoordinationCouplingTestsTwoRanks @@ -65520,18 +65464,22 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.9%. -75: The balanceable part of the MD step is 57%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.1%. +75: Average load imbalance: 0.4%. +75: The balanceable part of the MD step is 46%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.2%. 75: 75: -75: NOTE: 38 % of the run time was spent communicating energies, +75: NOTE: 13 % of the run time was spent in domain decomposition, +75: 2 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) +75: +75: NOTE: 31 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 195.1 +75: Time: 0.006 0.003 195.6 75: (ns/day) (hour/ns) -75: Performance: 829.765 0.029 +75: Performance: 445.403 0.054 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65581,18 +65529,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.3%. +75: Average load imbalance: 3.2%. 75: The balanceable part of the MD step is 56%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.3%. +75: Part of the total run time spent waiting due to load imbalance: 1.8%. 75: 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 189.7 +75: Time: 0.003 0.001 190.6 75: (ns/day) (hour/ns) -75: Performance: 2034.542 0.012 +75: Performance: 1004.663 0.024 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -65651,19 +65599,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 3.4%. -75: The balanceable part of the MD step is 49%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.7%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 7.1%. +75: The balanceable part of the MD step is 53%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 3.8%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.9 +75: Time: 0.003 0.002 192.2 75: (ns/day) (hour/ns) -75: Performance: 2250.445 0.011 +75: Performance: 935.053 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -65723,19 +65672,25 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.1%. -75: The balanceable part of the MD step is 47%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.0%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 11.1%. +75: The balanceable part of the MD step is 49%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 5.5%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 5.5 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.4 +75: Time: 0.002 0.001 190.6 75: (ns/day) (hour/ns) -75: Performance: 2076.371 0.012 +75: Performance: 1256.879 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 75: @@ -65795,19 +65750,24 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 3.0%. -75: The balanceable part of the MD step is 48%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.4%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 6.3%. +75: The balanceable part of the MD step is 47%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 2.9%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 12 % of the run time was spent in domain decomposition, +75: 4 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) +75: +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.2 +75: Time: 0.002 0.001 190.8 75: (ns/day) (hour/ns) -75: Performance: 2112.324 0.011 +75: Performance: 1262.675 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 75: @@ -65868,22 +65828,27 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 5.6%. -75: The balanceable part of the MD step is 48%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.7%. +75: Average load imbalance: 14.4%. +75: The balanceable part of the MD step is 46%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.6%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 6.6 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 29 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.4 +75: Time: 0.002 0.001 191.2 75: (ns/day) (hour/ns) -75: Performance: 2001.492 0.012 +75: Performance: 1279.060 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (285 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (50 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -65943,19 +65908,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.9%. -75: The balanceable part of the MD step is 56%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.5%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 7.6%. +75: The balanceable part of the MD step is 55%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 4.1%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 25 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.9 +75: Time: 0.003 0.002 193.7 75: (ns/day) (hour/ns) -75: Performance: 1637.802 0.015 +75: Performance: 823.664 0.029 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -66014,19 +65980,25 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.6%. -75: The balanceable part of the MD step is 55%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.9%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 9.7%. +75: The balanceable part of the MD step is 52%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 5.1%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 24 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 189.7 +75: Time: 0.002 0.001 191.8 75: (ns/day) (hour/ns) -75: Performance: 1885.704 0.013 +75: Performance: 1178.948 0.020 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -66088,28 +66060,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 19.9%. -75: The balanceable part of the MD step is 55%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 10.9%. +75: Average load imbalance: 12.0%. +75: The balanceable part of the MD step is 54%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.5%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 10.9 % of the available CPU time was lost due to load imbalance +75: NOTE: 6.5 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 17 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: -75: NOTE: 50 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.632 0.840 194.3 +75: Time: 0.002 0.001 191.5 75: (ns/day) (hour/ns) -75: Performance: 1.749 13.725 +75: Performance: 1266.179 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -66172,19 +66140,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 5.8%. -75: The balanceable part of the MD step is 51%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 3.0%. +75: Average load imbalance: 11.6%. +75: The balanceable part of the MD step is 54%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.3%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 6.3 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 29 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.5 +75: Time: 0.002 0.001 190.5 75: (ns/day) (hour/ns) -75: Performance: 2033.870 0.012 +75: Performance: 1354.572 0.018 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 75: @@ -66247,28 +66220,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 17.7%. -75: The balanceable part of the MD step is 52%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 9.1%. +75: Average load imbalance: 12.5%. +75: The balanceable part of the MD step is 51%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.4%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 9.1 % of the available CPU time was lost due to load imbalance +75: NOTE: 6.4 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 14 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: -75: NOTE: 46 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.728 0.880 196.4 +75: Time: 0.002 0.001 191.6 75: (ns/day) (hour/ns) -75: Performance: 1.669 14.376 +75: Performance: 1218.231 0.020 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 75: @@ -66331,31 +66300,27 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 16.6%. -75: The balanceable part of the MD step is 54%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 9.0%. +75: Average load imbalance: 12.2%. +75: The balanceable part of the MD step is 53%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.4%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 9.0 % of the available CPU time was lost due to load imbalance +75: NOTE: 6.4 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 16 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: -75: NOTE: 42 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.871 0.951 196.8 +75: Time: 0.002 0.001 191.2 75: (ns/day) (hour/ns) -75: Performance: 1.545 15.536 +75: Performance: 1336.789 0.018 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (5454 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (37 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -66406,28 +66371,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 14.7%. -75: The balanceable part of the MD step is 52%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 7.6%. +75: Average load imbalance: 9.2%. +75: The balanceable part of the MD step is 57%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 5.2%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 7.6 % of the available CPU time was lost due to load imbalance +75: NOTE: 5.2 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 14 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: -75: NOTE: 41 % of the run time was spent communicating energies, +75: NOTE: 24 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.960 1.004 195.2 +75: Time: 0.003 0.001 192.6 75: (ns/day) (hour/ns) -75: Performance: 1.463 16.405 +75: Performance: 1005.319 0.024 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -66476,19 +66437,25 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.9%. -75: The balanceable part of the MD step is 57%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.5%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 9.6%. +75: The balanceable part of the MD step is 56%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 5.4%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 5.4 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 24 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.2 +75: Time: 0.002 0.001 192.2 75: (ns/day) (hour/ns) -75: Performance: 1851.418 0.013 +75: Performance: 1296.967 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -66540,19 +66507,28 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 6.7%. -75: The balanceable part of the MD step is 53%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 3.5%. +75: Average load imbalance: 16.4%. +75: The balanceable part of the MD step is 43%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 7.1%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 7.1 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 14 % of the run time was spent in domain decomposition, +75: 7 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) +75: +75: NOTE: 22 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 183.1 +75: Time: 0.002 0.001 191.9 75: (ns/day) (hour/ns) -75: Performance: 1978.036 0.012 +75: Performance: 1143.604 0.021 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -66605,28 +66581,19 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 17.8%. -75: The balanceable part of the MD step is 51%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 9.0%. +75: Average load imbalance: 10.1%. +75: The balanceable part of the MD step is 48%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 4.8%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 9.0 % of the available CPU time was lost due to load imbalance -75: in the domain decomposition. -75: You can consider manually changing the decomposition (option -dd); -75: e.g. by using fewer domains along the box dimension in which there is -75: considerable inhomogeneity in the simulated system. -75: -75: NOTE: 17 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) 75: -75: NOTE: 44 % of the run time was spent communicating energies, +75: NOTE: 22 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.840 0.944 194.9 +75: Time: 0.002 0.002 120.8 75: (ns/day) (hour/ns) -75: Performance: 1.556 15.424 +75: Performance: 794.403 0.030 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 75: @@ -66679,28 +66646,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 18.7%. -75: The balanceable part of the MD step is 51%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 9.5%. +75: Average load imbalance: 11.7%. +75: The balanceable part of the MD step is 52%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.1%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 9.5 % of the available CPU time was lost due to load imbalance +75: NOTE: 6.1 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 16 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: -75: NOTE: 45 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.829 0.930 196.6 +75: Time: 0.002 0.001 191.0 75: (ns/day) (hour/ns) -75: Performance: 1.579 15.195 +75: Performance: 1377.285 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 75: @@ -66752,22 +66715,28 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.5%. -75: The balanceable part of the MD step is 50%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.8%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 13.6%. +75: The balanceable part of the MD step is 53%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 7.2%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 7.2 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.0 +75: Time: 0.002 0.001 191.8 75: (ns/day) (hour/ns) -75: Performance: 2004.097 0.012 +75: Performance: 1140.323 0.021 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (5963 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (37 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -66811,13 +66780,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.6 +75: Time: 0.002 0.001 192.4 75: (ns/day) (hour/ns) -75: Performance: 1815.945 0.013 +75: Performance: 1357.258 0.018 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -66864,9 +66833,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 189.1 +75: Time: 0.002 0.001 191.0 75: (ns/day) (hour/ns) -75: Performance: 2156.693 0.011 +75: Performance: 1480.378 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -66919,13 +66888,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 47 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.328 0.689 192.8 +75: Time: 0.002 0.001 190.7 75: (ns/day) (hour/ns) -75: Performance: 2.132 11.255 +75: Performance: 1745.953 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -66983,9 +66952,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.7 +75: Time: 0.002 0.001 192.0 75: (ns/day) (hour/ns) -75: Performance: 2235.744 0.011 +75: Performance: 1298.060 0.018 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 75: @@ -67039,13 +67008,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.5 +75: Time: 0.002 0.001 190.9 75: (ns/day) (hour/ns) -75: Performance: 2178.043 0.011 +75: Performance: 1418.674 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 75: @@ -67099,16 +67068,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.9 +75: Time: 0.002 0.001 190.2 75: (ns/day) (hour/ns) -75: Performance: 2245.523 0.011 +75: Performance: 1596.629 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2211 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (33 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -67162,13 +67131,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 23 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.2 +75: Time: 0.002 0.001 192.6 75: (ns/day) (hour/ns) -75: Performance: 1776.155 0.014 +75: Performance: 1156.485 0.021 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -67221,13 +67190,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.6 +75: Time: 0.002 0.001 191.7 75: (ns/day) (hour/ns) -75: Performance: 2052.505 0.012 +75: Performance: 1365.985 0.018 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -67282,13 +67251,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.1 +75: Time: 0.001 0.001 186.9 75: (ns/day) (hour/ns) -75: Performance: 2251.679 0.011 +75: Performance: 2189.266 0.011 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -67344,13 +67313,17 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 11 % of the run time was spent in domain decomposition, +75: 2 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) +75: +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.6 +75: Time: 0.002 0.001 185.8 75: (ns/day) (hour/ns) -75: Performance: 2136.499 0.011 +75: Performance: 1265.399 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 75: @@ -67406,13 +67379,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 33 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.2 +75: Time: 0.001 0.001 185.9 75: (ns/day) (hour/ns) -75: Performance: 2081.282 0.012 +75: Performance: 1961.036 0.012 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 75: @@ -67468,16 +67441,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.2 +75: Time: 0.002 0.001 190.4 75: (ns/day) (hour/ns) -75: Performance: 2264.092 0.011 +75: Performance: 1385.337 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (431 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (32 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -67521,13 +67494,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.0 +75: Time: 0.002 0.001 192.0 75: (ns/day) (hour/ns) -75: Performance: 1682.533 0.014 +75: Performance: 1254.320 0.019 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -67570,13 +67543,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.9 +75: Time: 0.002 0.001 190.8 75: (ns/day) (hour/ns) -75: Performance: 2094.728 0.011 +75: Performance: 1385.804 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -67621,13 +67594,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.0 +75: Time: 0.002 0.001 189.9 75: (ns/day) (hour/ns) -75: Performance: 2265.341 0.011 +75: Performance: 1532.486 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -67677,9 +67650,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.3 +75: Time: 0.002 0.001 190.3 75: (ns/day) (hour/ns) -75: Performance: 2163.890 0.011 +75: Performance: 1335.341 0.018 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 75: @@ -67725,13 +67698,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.8 +75: Time: 0.002 0.001 190.2 75: (ns/day) (hour/ns) -75: Performance: 1958.542 0.012 +75: Performance: 1453.313 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 75: @@ -67777,16 +67750,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 55 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.876 0.964 194.6 +75: Time: 0.002 0.001 182.4 75: (ns/day) (hour/ns) -75: Performance: 1.524 15.751 +75: Performance: 1267.612 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2556 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (34 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -67830,13 +67803,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 46 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.720 0.884 194.6 +75: Time: 0.002 0.001 192.0 75: (ns/day) (hour/ns) -75: Performance: 1.662 14.441 +75: Performance: 1191.259 0.020 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -67879,13 +67852,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 59 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.312 0.680 193.0 +75: Time: 0.002 0.001 191.6 75: (ns/day) (hour/ns) -75: Performance: 2.161 11.108 +75: Performance: 1285.197 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -67930,13 +67903,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 59 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.316 0.686 191.9 +75: Time: 0.002 0.001 190.4 75: (ns/day) (hour/ns) -75: Performance: 2.141 11.208 +75: Performance: 1597.872 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -67982,13 +67955,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.7 +75: Time: 0.002 0.001 191.3 75: (ns/day) (hour/ns) -75: Performance: 2106.186 0.011 +75: Performance: 1281.055 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 75: @@ -68034,17 +68007,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 15 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: -75: NOTE: 47 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.765 0.383 200.0 +75: Time: 0.002 0.001 190.5 75: (ns/day) (hour/ns) -75: Performance: 3.838 6.253 +75: Performance: 1487.886 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 75: @@ -68090,16 +68059,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.2 +75: Time: 0.002 0.001 190.4 75: (ns/day) (hour/ns) -75: Performance: 2144.680 0.011 +75: Performance: 1306.179 0.018 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (6835 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (34 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -68147,13 +68116,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 24 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.0 +75: Time: 0.002 0.001 191.8 75: (ns/day) (hour/ns) -75: Performance: 1797.402 0.013 +75: Performance: 1229.659 0.020 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -68200,13 +68169,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.6 +75: Time: 0.002 0.001 191.2 75: (ns/day) (hour/ns) -75: Performance: 2167.315 0.011 +75: Performance: 1419.165 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -68263,13 +68232,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.0 +75: Time: 0.002 0.001 190.4 75: (ns/day) (hour/ns) -75: Performance: 2376.772 0.010 +75: Performance: 1702.057 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -68327,13 +68296,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.6 +75: Time: 0.002 0.001 189.8 75: (ns/day) (hour/ns) -75: Performance: 2248.802 0.011 +75: Performance: 1702.998 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 75: @@ -68391,13 +68360,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.7 +75: Time: 0.002 0.001 190.3 75: (ns/day) (hour/ns) -75: Performance: 2261.183 0.011 +75: Performance: 1542.076 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 75: @@ -68455,16 +68424,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.1 +75: Time: 0.002 0.001 190.4 75: (ns/day) (hour/ns) -75: Performance: 2344.660 0.010 +75: Performance: 1406.368 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (351 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (32 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -68522,13 +68491,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.1 +75: Time: 0.002 0.001 191.4 75: (ns/day) (hour/ns) -75: Performance: 1791.131 0.013 +75: Performance: 1304.243 0.018 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -68585,13 +68554,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.9 +75: Time: 0.002 0.001 190.8 75: (ns/day) (hour/ns) -75: Performance: 2105.826 0.011 +75: Performance: 1421.785 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -68650,13 +68619,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.4 +75: Time: 0.002 0.001 190.7 75: (ns/day) (hour/ns) -75: Performance: 2347.340 0.010 +75: Performance: 1505.521 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -68716,13 +68685,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.5 +75: Time: 0.002 0.001 189.9 75: (ns/day) (hour/ns) -75: Performance: 2139.838 0.011 +75: Performance: 1412.332 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 75: @@ -68786,9 +68755,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.2 +75: Time: 0.002 0.001 190.3 75: (ns/day) (hour/ns) -75: Performance: 2146.548 0.011 +75: Performance: 1393.642 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 75: @@ -68848,16 +68817,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.5 +75: Time: 0.002 0.001 189.9 75: (ns/day) (hour/ns) -75: Performance: 2161.612 0.011 +75: Performance: 1597.457 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (226 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (33 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -68905,13 +68874,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.5 +75: Time: 0.002 0.001 192.0 75: (ns/day) (hour/ns) -75: Performance: 1745.458 0.014 +75: Performance: 1151.190 0.021 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -68962,9 +68931,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.0 +75: Time: 0.002 0.001 190.8 75: (ns/day) (hour/ns) -75: Performance: 2078.824 0.012 +75: Performance: 1465.761 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -69017,9 +68986,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.9 +75: Time: 0.002 0.001 190.2 75: (ns/day) (hour/ns) -75: Performance: 2299.587 0.010 +75: Performance: 1664.575 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -69069,13 +69038,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 53 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.576 0.812 194.1 +75: Time: 0.002 0.001 190.5 75: (ns/day) (hour/ns) -75: Performance: 1.809 13.268 +75: Performance: 1517.575 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 75: @@ -69125,13 +69094,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.7 +75: Time: 0.002 0.001 190.1 75: (ns/day) (hour/ns) -75: Performance: 2158.582 0.011 +75: Performance: 1591.268 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 75: @@ -69181,16 +69150,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.7 +75: Time: 0.002 0.001 190.5 75: (ns/day) (hour/ns) -75: Performance: 2186.934 0.011 +75: Performance: 1568.379 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2141 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (33 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -69238,13 +69207,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.3 +75: Time: 0.002 0.001 191.9 75: (ns/day) (hour/ns) -75: Performance: 1737.336 0.014 +75: Performance: 1304.796 0.018 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -69295,9 +69264,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.3 +75: Time: 0.002 0.001 190.9 75: (ns/day) (hour/ns) -75: Performance: 2109.431 0.011 +75: Performance: 1520.383 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -69346,13 +69315,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.8 +75: Time: 0.002 0.001 190.9 75: (ns/day) (hour/ns) -75: Performance: 2221.635 0.011 +75: Performance: 1472.593 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -69402,13 +69371,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.6 +75: Time: 0.002 0.001 189.8 75: (ns/day) (hour/ns) -75: Performance: 2175.351 0.011 +75: Performance: 1558.263 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 75: @@ -69458,13 +69427,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.6 +75: Time: 0.002 0.001 189.6 75: (ns/day) (hour/ns) -75: Performance: 2165.411 0.011 +75: Performance: 1587.168 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 75: @@ -69514,16 +69483,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.5 +75: Time: 0.002 0.001 190.7 75: (ns/day) (hour/ns) -75: Performance: 2129.851 0.011 +75: Performance: 1513.102 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (275 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (32 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -69567,13 +69536,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.0 +75: Time: 0.002 0.001 193.1 75: (ns/day) (hour/ns) -75: Performance: 1826.173 0.013 +75: Performance: 1311.602 0.018 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -69616,13 +69585,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 29 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 189.8 +75: Time: 0.002 0.001 192.0 75: (ns/day) (hour/ns) -75: Performance: 2195.116 0.011 +75: Performance: 1544.396 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -69675,13 +69644,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.9 +75: Time: 0.002 0.001 191.0 75: (ns/day) (hour/ns) -75: Performance: 2556.793 0.009 +75: Performance: 1622.703 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -69735,13 +69704,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.0 +75: Time: 0.002 0.001 191.3 75: (ns/day) (hour/ns) -75: Performance: 2282.124 0.011 +75: Performance: 1737.336 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 75: @@ -69795,13 +69764,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.4 +75: Time: 0.002 0.001 191.7 75: (ns/day) (hour/ns) -75: Performance: 2314.273 0.010 +75: Performance: 1567.781 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 75: @@ -69855,16 +69824,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 29 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.8 +75: Time: 0.002 0.001 190.8 75: (ns/day) (hour/ns) -75: Performance: 2269.095 0.011 +75: Performance: 1678.636 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (246 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (32 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -69918,13 +69887,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 48 % of the run time was spent communicating energies, +75: NOTE: 24 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.700 0.874 194.5 +75: Time: 0.002 0.001 193.0 75: (ns/day) (hour/ns) -75: Performance: 1.681 14.280 +75: Performance: 1260.737 0.019 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -69977,17 +69946,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 11 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: -75: NOTE: 59 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.761 0.381 200.0 +75: Time: 0.002 0.001 188.4 75: (ns/day) (hour/ns) -75: Performance: 3.858 6.221 +75: Performance: 1466.808 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -70042,13 +70007,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.8 +75: Time: 0.002 0.001 191.6 75: (ns/day) (hour/ns) -75: Performance: 2208.494 0.011 +75: Performance: 1589.215 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -70104,13 +70069,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.3 +75: Time: 0.002 0.001 192.1 75: (ns/day) (hour/ns) -75: Performance: 2004.749 0.012 +75: Performance: 1477.183 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 75: @@ -70170,9 +70135,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.5 +75: Time: 0.003 0.002 188.7 75: (ns/day) (hour/ns) -75: Performance: 2016.891 0.012 +75: Performance: 909.850 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 75: @@ -70228,16 +70193,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.8 +75: Time: 0.002 0.001 178.8 75: (ns/day) (hour/ns) -75: Performance: 2040.269 0.012 +75: Performance: 1461.068 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (3063 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (42 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -70285,9 +70250,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.4 +75: Time: 0.002 0.001 193.0 75: (ns/day) (hour/ns) -75: Performance: 1641.731 0.015 +75: Performance: 1235.826 0.019 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -70330,13 +70295,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.7 +75: Time: 0.002 0.001 192.2 75: (ns/day) (hour/ns) -75: Performance: 1911.744 0.013 +75: Performance: 1410.715 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -70381,13 +70346,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.6 +75: Time: 0.002 0.001 192.0 75: (ns/day) (hour/ns) -75: Performance: 2049.773 0.012 +75: Performance: 1465.587 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -70433,13 +70398,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.8 +75: Time: 0.002 0.001 190.7 75: (ns/day) (hour/ns) -75: Performance: 1952.645 0.012 +75: Performance: 1609.771 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 75: @@ -70485,13 +70450,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.0 +75: Time: 0.002 0.001 191.4 75: (ns/day) (hour/ns) -75: Performance: 2060.744 0.012 +75: Performance: 1545.558 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 75: @@ -70537,16 +70502,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 54 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.221 0.611 200.0 +75: Time: 0.002 0.001 191.6 75: (ns/day) (hour/ns) -75: Performance: 2.406 9.976 +75: Performance: 1511.061 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (1650 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (33 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -70596,19 +70561,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.9%. -75: The balanceable part of the MD step is 63%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.6%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 6.3%. +75: The balanceable part of the MD step is 61%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 3.8%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 6 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.3 +75: Time: 0.003 0.002 192.6 75: (ns/day) (hour/ns) -75: Performance: 1190.223 0.020 +75: Performance: 822.729 0.029 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -70657,19 +70623,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.6%. -75: The balanceable part of the MD step is 61%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.6%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 8.8%. +75: The balanceable part of the MD step is 55%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 4.8%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 6 % of the run time was spent communicating energies, +75: NOTE: 11 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.5 +75: Time: 0.003 0.002 191.8 75: (ns/day) (hour/ns) -75: Performance: 1409.102 0.017 +75: Performance: 878.516 0.027 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -70729,16 +70696,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 5.9%. -75: The balanceable part of the MD step is 53%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 3.1%. +75: Average load imbalance: 14.2%. +75: The balanceable part of the MD step is 54%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 7.7%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 7.7 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. +75: +75: NOTE: 5 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.6 +75: Time: 0.003 0.002 190.9 75: (ns/day) (hour/ns) -75: Performance: 1318.056 0.018 +75: Performance: 963.647 0.025 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -70799,16 +70774,16 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 4.9%. -75: The balanceable part of the MD step is 52%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.6%. +75: Average load imbalance: 7.5%. +75: The balanceable part of the MD step is 54%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 4.0%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.4 +75: Time: 0.003 0.002 190.8 75: (ns/day) (hour/ns) -75: Performance: 1349.528 0.018 +75: Performance: 929.620 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 75: @@ -70869,28 +70844,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 26.7%. -75: The balanceable part of the MD step is 49%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 13.0%. +75: Average load imbalance: 14.5%. +75: The balanceable part of the MD step is 53%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 7.6%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 13.0 % of the available CPU time was lost due to load imbalance +75: NOTE: 7.6 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 11 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 5 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.105 1.068 197.1 +75: Time: 0.003 0.001 191.2 75: (ns/day) (hour/ns) -75: Performance: 1.375 17.449 +75: Performance: 1017.691 0.024 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 75: @@ -70950,19 +70921,23 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.2%. -75: The balanceable part of the MD step is 57%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.3%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 8.8%. +75: The balanceable part of the MD step is 51%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 4.5%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: +75: NOTE: 7 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.5 +75: Time: 0.003 0.002 188.2 75: (ns/day) (hour/ns) -75: Performance: 1413.304 0.017 +75: Performance: 867.262 0.028 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (2023 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (35 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -71023,24 +70998,19 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 10.5%. -75: The balanceable part of the MD step is 64%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 6.7%. +75: Average load imbalance: 7.7%. +75: The balanceable part of the MD step is 58%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 4.4%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 6.7 % of the available CPU time was lost due to load imbalance -75: in the domain decomposition. -75: You can consider manually changing the decomposition (option -dd); -75: e.g. by using fewer domains along the box dimension in which there is -75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 46 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 3.308 1.676 197.4 +75: Time: 0.003 0.002 192.4 75: (ns/day) (hour/ns) -75: Performance: 0.876 27.383 +75: Performance: 818.847 0.029 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -71100,24 +71070,19 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 10.7%. -75: The balanceable part of the MD step is 67%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 7.2%. +75: Average load imbalance: 9.8%. +75: The balanceable part of the MD step is 51%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 5.0%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 7.2 % of the available CPU time was lost due to load imbalance -75: in the domain decomposition. -75: You can consider manually changing the decomposition (option -dd); -75: e.g. by using fewer domains along the box dimension in which there is -75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 54 % of the run time was spent communicating energies, +75: NOTE: 11 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.737 1.398 195.8 +75: Time: 0.004 0.002 192.5 75: (ns/day) (hour/ns) -75: Performance: 1.051 22.842 +75: Performance: 798.832 0.030 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -71178,19 +71143,25 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.8%. -75: The balanceable part of the MD step is 61%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.1%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 12.1%. +75: The balanceable part of the MD step is 57%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.9%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 6.9 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 6 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.4 +75: Time: 0.003 0.002 191.1 75: (ns/day) (hour/ns) -75: Performance: 1361.909 0.018 +75: Performance: 917.848 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -71253,24 +71224,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 10.7%. -75: The balanceable part of the MD step is 65%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 6.9%. +75: Average load imbalance: 11.5%. +75: The balanceable part of the MD step is 56%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.4%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 6.9 % of the available CPU time was lost due to load imbalance +75: NOTE: 6.4 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 49 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 3.064 1.556 196.9 +75: Time: 0.003 0.002 191.4 75: (ns/day) (hour/ns) -75: Performance: 0.944 25.423 +75: Performance: 907.371 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 75: @@ -71333,24 +71304,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 10.9%. -75: The balanceable part of the MD step is 65%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 7.0%. +75: Average load imbalance: 11.7%. +75: The balanceable part of the MD step is 56%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.6%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 7.0 % of the available CPU time was lost due to load imbalance +75: NOTE: 6.6 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 47 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 4.572 2.310 197.9 +75: Time: 0.003 0.002 181.6 75: (ns/day) (hour/ns) -75: Performance: 0.636 37.742 +75: Performance: 876.766 0.027 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 75: @@ -71413,8 +71384,8 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 10.2%. -75: The balanceable part of the MD step is 60%, load imbalance is computed from this. +75: Average load imbalance: 11.4%. +75: The balanceable part of the MD step is 54%, load imbalance is computed from this. 75: Part of the total run time spent waiting due to load imbalance: 6.1%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: @@ -71424,16 +71395,16 @@ 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 47 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.849 1.425 200.0 +75: Time: 0.003 0.002 191.6 75: (ns/day) (hour/ns) -75: Performance: 1.031 23.280 +75: Performance: 891.483 0.027 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (11504 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (37 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -71481,9 +71452,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.1 +75: Time: 0.006 0.003 189.0 75: (ns/day) (hour/ns) -75: Performance: 1254.193 0.019 +75: Performance: 495.324 0.048 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -71526,13 +71497,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 6 % of the run time was spent communicating energies, +75: NOTE: 7 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 184.0 +75: Time: 0.005 0.002 187.2 75: (ns/day) (hour/ns) -75: Performance: 1405.405 0.017 +75: Performance: 589.643 0.041 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -71585,13 +71556,10 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 45 % of the run time was spent communicating energies, -75: you might want to increase some nst* mdp options -75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.778 1.419 195.8 +75: Time: 0.004 0.002 185.8 75: (ns/day) (hour/ns) -75: Performance: 1.035 23.187 +75: Performance: 664.860 0.036 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -71646,9 +71614,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.6 +75: Time: 0.004 0.002 186.1 75: (ns/day) (hour/ns) -75: Performance: 1398.863 0.017 +75: Performance: 624.458 0.038 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 75: @@ -71703,9 +71671,9 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.5 +75: Time: 0.004 0.002 186.4 75: (ns/day) (hour/ns) -75: Performance: 1425.568 0.017 +75: Performance: 687.528 0.035 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 75: @@ -71760,12 +71728,12 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.1 +75: Time: 0.005 0.003 190.0 75: (ns/day) (hour/ns) -75: Performance: 1475.945 0.016 +75: Performance: 566.961 0.042 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (2231 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (68 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -71819,13 +71787,10 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, -75: you might want to increase some nst* mdp options -75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.550 0.775 200.0 +75: Time: 0.006 0.003 191.9 75: (ns/day) (hour/ns) -75: Performance: 1.895 12.663 +75: Performance: 493.084 0.049 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -71878,13 +71843,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % of the run time was spent communicating energies, +75: NOTE: 11 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.0 +75: Time: 0.004 0.002 188.5 75: (ns/day) (hour/ns) -75: Performance: 1367.805 0.018 +75: Performance: 741.883 0.032 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -71939,13 +71904,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 6 % of the run time was spent communicating energies, +75: NOTE: 7 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.5 +75: Time: 0.004 0.002 190.4 75: (ns/day) (hour/ns) -75: Performance: 1413.629 0.017 +75: Performance: 696.703 0.034 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -72001,13 +71966,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 52 % of the run time was spent communicating energies, +75: NOTE: 7 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 3.712 1.886 196.8 +75: Time: 0.004 0.002 190.9 75: (ns/day) (hour/ns) -75: Performance: 0.779 30.815 +75: Performance: 666.515 0.036 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 75: @@ -72063,13 +72028,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % of the run time was spent communicating energies, +75: NOTE: 12 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.9 +75: Time: 0.004 0.002 191.4 75: (ns/day) (hour/ns) -75: Performance: 1369.173 0.018 +75: Performance: 671.418 0.036 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 75: @@ -72125,16 +72090,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 54 % of the run time was spent communicating energies, +75: NOTE: 8 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 3.344 1.696 197.2 +75: Time: 0.003 0.002 159.9 75: (ns/day) (hour/ns) -75: Performance: 0.866 27.710 +75: Performance: 728.073 0.033 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (6624 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (50 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -72178,13 +72143,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 20 % of the run time was spent communicating energies, +75: NOTE: 8 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.120 0.560 200.0 +75: Time: 0.003 0.002 190.7 75: (ns/day) (hour/ns) -75: Performance: 2.622 9.153 +75: Performance: 801.065 0.030 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -72227,10 +72192,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 10 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 190.6 +75: Time: 0.003 0.002 189.1 75: (ns/day) (hour/ns) -75: Performance: 635.440 0.038 +75: Performance: 915.393 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -72275,13 +72243,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 6 % of the run time was spent communicating energies, +75: NOTE: 12 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.7 +75: Time: 0.004 0.002 190.8 75: (ns/day) (hour/ns) -75: Performance: 1414.440 0.017 +75: Performance: 776.529 0.031 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -72327,10 +72295,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 10 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.5 +75: Time: 0.003 0.002 187.8 75: (ns/day) (hour/ns) -75: Performance: 1315.523 0.018 +75: Performance: 955.427 0.025 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 75: @@ -72376,13 +72347,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 54 % of the run time was spent communicating energies, +75: NOTE: 10 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.980 1.514 196.8 +75: Time: 0.003 0.001 189.4 75: (ns/day) (hour/ns) -75: Performance: 0.970 24.736 +75: Performance: 986.563 0.024 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 75: @@ -72428,13 +72399,16 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 10 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.518 0.259 199.9 +75: Time: 0.003 0.002 189.5 75: (ns/day) (hour/ns) -75: Performance: 5.671 4.232 +75: Performance: 959.893 0.025 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (4152 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (37 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -72478,10 +72452,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 15 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.022 0.011 197.3 +75: Time: 0.004 0.002 192.9 75: (ns/day) (hour/ns) -75: Performance: 129.650 0.185 +75: Performance: 674.468 0.036 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -72524,13 +72501,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % of the run time was spent communicating energies, +75: NOTE: 16 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.3 +75: Time: 0.004 0.002 191.9 75: (ns/day) (hour/ns) -75: Performance: 1226.843 0.020 +75: Performance: 730.707 0.033 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -72583,10 +72560,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 16 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.9 +75: Time: 0.004 0.002 191.1 75: (ns/day) (hour/ns) -75: Performance: 1266.830 0.019 +75: Performance: 800.025 0.030 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -72640,10 +72620,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 15 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.6 +75: Time: 0.004 0.002 192.5 75: (ns/day) (hour/ns) -75: Performance: 1186.555 0.020 +75: Performance: 721.550 0.033 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 75: @@ -72697,10 +72680,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 15 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.0 +75: Time: 0.004 0.002 191.3 75: (ns/day) (hour/ns) -75: Performance: 1196.813 0.020 +75: Performance: 758.414 0.032 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 75: @@ -72754,13 +72740,16 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 15 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.3 +75: Time: 0.004 0.002 191.6 75: (ns/day) (hour/ns) -75: Performance: 1231.503 0.019 +75: Performance: 718.604 0.033 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (378 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (38 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -72810,10 +72799,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 19 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 191.1 +75: Time: 0.006 0.003 193.8 75: (ns/day) (hour/ns) -75: Performance: 868.301 0.028 +75: Performance: 441.430 0.054 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -72862,13 +72854,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 58 % of the run time was spent communicating energies, +75: NOTE: 20 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.750 1.392 197.5 +75: Time: 0.006 0.003 192.7 75: (ns/day) (hour/ns) -75: Performance: 1.055 22.748 +75: Performance: 497.103 0.048 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -72927,13 +72919,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 61 % of the run time was spent communicating energies, +75: NOTE: 20 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.971 1.510 196.8 +75: Time: 0.005 0.003 193.6 75: (ns/day) (hour/ns) -75: Performance: 0.973 24.667 +75: Performance: 529.534 0.045 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -72993,10 +72985,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 19 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 190.0 +75: Time: 0.005 0.003 193.4 75: (ns/day) (hour/ns) -75: Performance: 951.296 0.025 +75: Performance: 547.122 0.044 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 75: @@ -73056,13 +73051,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % of the run time was spent communicating energies, +75: NOTE: 19 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 189.7 +75: Time: 0.005 0.003 193.5 75: (ns/day) (hour/ns) -75: Performance: 914.781 0.026 +75: Performance: 530.217 0.045 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 75: @@ -73122,16 +73117,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 55 % of the run time was spent communicating energies, +75: NOTE: 20 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.984 1.516 196.8 +75: Time: 0.005 0.003 193.6 75: (ns/day) (hour/ns) -75: Performance: 0.969 24.769 +75: Performance: 532.210 0.045 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (6568 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (43 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -73175,13 +73170,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 51 % of the run time was spent communicating energies, +75: NOTE: 15 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 3.032 1.540 196.9 +75: Time: 0.004 0.002 191.2 75: (ns/day) (hour/ns) -75: Performance: 0.954 25.161 +75: Performance: 688.181 0.035 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -73224,13 +73219,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 59 % of the run time was spent communicating energies, +75: NOTE: 17 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.972 1.502 197.9 +75: Time: 0.004 0.002 191.6 75: (ns/day) (hour/ns) -75: Performance: 0.978 24.540 +75: Performance: 737.884 0.033 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -73275,13 +73270,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 61 % of the run time was spent communicating energies, +75: NOTE: 16 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 3.072 1.560 196.9 +75: Time: 0.004 0.002 191.3 75: (ns/day) (hour/ns) -75: Performance: 0.942 25.489 +75: Performance: 765.481 0.031 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -73327,13 +73322,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 55 % of the run time was spent communicating energies, +75: NOTE: 15 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.792 1.412 197.8 +75: Time: 0.004 0.002 191.7 75: (ns/day) (hour/ns) -75: Performance: 1.040 23.069 +75: Performance: 717.391 0.033 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 75: @@ -73379,13 +73374,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 51 % of the run time was spent communicating energies, +75: NOTE: 15 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.620 1.326 197.6 +75: Time: 0.004 0.002 191.7 75: (ns/day) (hour/ns) -75: Performance: 1.108 21.664 +75: Performance: 708.521 0.034 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 75: @@ -73431,22 +73426,22 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 58 % of the run time was spent communicating energies, +75: NOTE: 16 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 3.700 1.874 197.4 +75: Time: 0.004 0.002 191.7 75: (ns/day) (hour/ns) -75: Performance: 0.784 30.618 +75: Performance: 745.428 0.032 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (12840 ms) -75: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (78019 ms total) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (37 ms) +75: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (851 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 22 tests from 1 test suite ran. (78043 ms total) +75: [==========] 22 tests from 1 test suite ran. (866 ms total) 75: [ PASSED ] 22 tests. -75/81 Test #75: MdrunMpiCoordinationCouplingTestsTwoRanks ...... Passed 78.09 sec +75/81 Test #75: MdrunMpiCoordinationCouplingTestsTwoRanks ...... Passed 0.89 sec test 76 Start 76: MdrunMpiCoordinationConstraintsTestsOneRank @@ -73510,9 +73505,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.9 +76: Time: 0.001 0.001 95.7 76: (ns/day) (hour/ns) -76: Performance: 1980.262 0.012 +76: Performance: 1961.973 0.012 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -73566,9 +73561,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.009 0.009 99.5 +76: Time: 0.001 0.001 95.0 76: (ns/day) (hour/ns) -76: Performance: 167.076 0.144 +76: Performance: 2493.158 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -73632,9 +73627,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.5 +76: Time: 0.001 0.001 94.4 76: (ns/day) (hour/ns) -76: Performance: 2673.869 0.009 +76: Performance: 2721.110 0.009 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -73699,9 +73694,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.3 +76: Time: 0.001 0.001 94.6 76: (ns/day) (hour/ns) -76: Performance: 2524.833 0.010 +76: Performance: 2491.142 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 76: @@ -73766,9 +73761,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.7 +76: Time: 0.001 0.001 94.6 76: (ns/day) (hour/ns) -76: Performance: 2527.942 0.009 +76: Performance: 2519.670 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 76: @@ -73835,10 +73830,10 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 94.6 76: (ns/day) (hour/ns) -76: Performance: 2516.582 0.010 +76: Performance: 2543.598 0.009 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1995 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (825 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -73893,9 +73888,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.6 +76: Time: 0.001 0.001 95.5 76: (ns/day) (hour/ns) -76: Performance: 1918.590 0.013 +76: Performance: 1852.810 0.013 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -73949,9 +73944,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.1 +76: Time: 0.001 0.001 95.0 76: (ns/day) (hour/ns) -76: Performance: 2285.087 0.011 +76: Performance: 2346.893 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -74009,7 +74004,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 94.6 76: (ns/day) (hour/ns) -76: Performance: 2342.431 0.010 +76: Performance: 2662.314 0.009 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -74068,7 +74063,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 94.4 76: (ns/day) (hour/ns) -76: Performance: 2189.266 0.011 +76: Performance: 2407.422 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 76: @@ -74127,7 +74122,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 94.8 76: (ns/day) (hour/ns) -76: Performance: 2017.882 0.012 +76: Performance: 2444.680 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 76: @@ -74184,12 +74179,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 93.9 +76: Time: 0.001 0.001 94.4 76: (ns/day) (hour/ns) -76: Performance: 1818.357 0.013 +76: Performance: 2409.305 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2433 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (768 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -74240,9 +74235,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.7 +76: Time: 0.001 0.001 95.9 76: (ns/day) (hour/ns) -76: Performance: 1871.383 0.013 +76: Performance: 1934.252 0.012 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -74292,9 +74287,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.009 0.009 99.5 +76: Time: 0.001 0.001 94.7 76: (ns/day) (hour/ns) -76: Performance: 159.870 0.150 +76: Performance: 2322.999 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -74354,9 +74349,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 93.2 +76: Time: 0.001 0.001 94.1 76: (ns/day) (hour/ns) -76: Performance: 2331.792 0.010 +76: Performance: 2424.476 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -74417,9 +74412,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 93.8 +76: Time: 0.001 0.001 94.1 76: (ns/day) (hour/ns) -76: Performance: 2430.214 0.010 +76: Performance: 2510.429 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 76: @@ -74480,9 +74475,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.0 +76: Time: 0.001 0.001 94.1 76: (ns/day) (hour/ns) -76: Performance: 2427.342 0.010 +76: Performance: 2512.477 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 76: @@ -74543,12 +74538,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.6 +76: Time: 0.001 0.001 94.3 76: (ns/day) (hour/ns) -76: Performance: 2379.526 0.010 +76: Performance: 2532.098 0.009 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2240 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (771 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -74601,7 +74596,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 95.7 76: (ns/day) (hour/ns) -76: Performance: 1820.506 0.013 +76: Performance: 1895.567 0.013 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -74651,9 +74646,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.1 +76: Time: 0.001 0.001 94.8 76: (ns/day) (hour/ns) -76: Performance: 1273.113 0.019 +76: Performance: 2327.387 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -74705,9 +74700,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 93.8 +76: Time: 0.001 0.001 94.1 76: (ns/day) (hour/ns) -76: Performance: 2485.112 0.010 +76: Performance: 2634.984 0.009 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -74762,7 +74757,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 94.3 76: (ns/day) (hour/ns) -76: Performance: 2411.191 0.010 +76: Performance: 2384.131 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 76: @@ -74815,9 +74810,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.3 +76: Time: 0.001 0.001 94.6 76: (ns/day) (hour/ns) -76: Performance: 2490.135 0.010 +76: Performance: 2510.429 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 76: @@ -74870,12 +74865,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 93.7 +76: Time: 0.001 0.001 94.1 76: (ns/day) (hour/ns) -76: Performance: 2365.819 0.010 +76: Performance: 2467.198 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1781 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (771 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -74926,9 +74921,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.013 0.013 99.7 +76: Time: 0.001 0.001 95.8 76: (ns/day) (hour/ns) -76: Performance: 112.883 0.213 +76: Performance: 1860.083 0.013 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -74978,9 +74973,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.3 +76: Time: 0.001 0.001 94.4 76: (ns/day) (hour/ns) -76: Performance: 2291.035 0.010 +76: Performance: 2253.326 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -75032,9 +75027,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.3 +76: Time: 0.001 0.001 94.2 76: (ns/day) (hour/ns) -76: Performance: 2562.643 0.009 +76: Performance: 2470.166 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75089,7 +75084,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 94.4 76: (ns/day) (hour/ns) -76: Performance: 2426.386 0.010 +76: Performance: 2409.305 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 76: @@ -75142,9 +75137,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.2 +76: Time: 0.001 0.001 93.9 76: (ns/day) (hour/ns) -76: Performance: 2409.305 0.010 +76: Performance: 2408.363 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 76: @@ -75197,12 +75192,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 91.3 +76: Time: 0.001 0.001 93.7 76: (ns/day) (hour/ns) -76: Performance: 2371.283 0.010 +76: Performance: 2260.768 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2190 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (774 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -75253,9 +75248,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.6 +76: Time: 0.001 0.001 96.8 76: (ns/day) (hour/ns) -76: Performance: 1886.281 0.013 +76: Performance: 1803.981 0.013 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -75305,9 +75300,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.0 +76: Time: 0.001 0.001 96.2 76: (ns/day) (hour/ns) -76: Performance: 2220.834 0.011 +76: Performance: 2147.297 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -75367,9 +75362,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.5 +76: Time: 0.001 0.001 95.9 76: (ns/day) (hour/ns) -76: Performance: 2496.189 0.010 +76: Performance: 2567.984 0.009 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75430,9 +75425,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.6 +76: Time: 0.001 0.001 95.8 76: (ns/day) (hour/ns) -76: Performance: 2249.213 0.011 +76: Performance: 2353.168 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 76: @@ -75493,9 +75488,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.6 +76: Time: 0.001 0.001 95.9 76: (ns/day) (hour/ns) -76: Performance: 2376.772 0.010 +76: Performance: 2288.482 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 76: @@ -75556,12 +75551,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.5 +76: Time: 0.001 0.001 95.9 76: (ns/day) (hour/ns) -76: Performance: 1508.840 0.016 +76: Performance: 2315.142 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1878 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (773 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -75612,9 +75607,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.3 +76: Time: 0.001 0.001 96.6 76: (ns/day) (hour/ns) -76: Performance: 1816.748 0.013 +76: Performance: 1809.279 0.013 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -75664,9 +75659,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.3 +76: Time: 0.001 0.001 95.4 76: (ns/day) (hour/ns) -76: Performance: 2058.334 0.012 +76: Performance: 2101.874 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -75717,13 +75712,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 85 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.005 99.2 +76: Time: 0.001 0.001 95.3 76: (ns/day) (hour/ns) -76: Performance: 307.078 0.078 +76: Performance: 2303.026 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75776,9 +75768,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.1 +76: Time: 0.001 0.001 96.6 76: (ns/day) (hour/ns) -76: Performance: 2186.158 0.011 +76: Performance: 1523.391 0.016 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 76: @@ -75831,9 +75823,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.5 +76: Time: 0.001 0.001 95.1 76: (ns/day) (hour/ns) -76: Performance: 2162.371 0.011 +76: Performance: 2271.605 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 76: @@ -75888,10 +75880,10 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 95.2 76: (ns/day) (hour/ns) -76: Performance: 2157.826 0.011 +76: Performance: 2304.749 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1726 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (772 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -75946,9 +75938,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 97.4 +76: Time: 0.001 0.001 97.5 76: (ns/day) (hour/ns) -76: Performance: 1449.893 0.017 +76: Performance: 1483.765 0.016 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76002,9 +75994,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.005 99.2 +76: Time: 0.001 0.001 97.3 76: (ns/day) (hour/ns) -76: Performance: 288.986 0.083 +76: Performance: 1693.401 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76068,9 +76060,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.9 +76: Time: 0.001 0.001 96.8 76: (ns/day) (hour/ns) -76: Performance: 1877.085 0.013 +76: Performance: 1860.083 0.013 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76135,9 +76127,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.5 +76: Time: 0.002 0.002 98.1 76: (ns/day) (hour/ns) -76: Performance: 1758.662 0.014 +76: Performance: 957.804 0.025 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 76: @@ -76202,9 +76194,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 98.0 +76: Time: 0.001 0.001 97.8 76: (ns/day) (hour/ns) -76: Performance: 937.400 0.026 +76: Performance: 984.750 0.024 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 76: @@ -76269,12 +76261,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.6 +76: Time: 0.001 0.001 96.5 76: (ns/day) (hour/ns) -76: Performance: 1759.164 0.014 +76: Performance: 1764.707 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1727 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (779 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -76325,9 +76317,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 97.0 +76: Time: 0.001 0.001 96.7 76: (ns/day) (hour/ns) -76: Performance: 1501.851 0.016 +76: Performance: 1576.406 0.015 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76377,9 +76369,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.8 +76: Time: 0.001 0.001 96.3 76: (ns/day) (hour/ns) -76: Performance: 1639.764 0.015 +76: Performance: 1722.279 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76439,9 +76431,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.6 +76: Time: 0.001 0.001 96.4 76: (ns/day) (hour/ns) -76: Performance: 1799.239 0.013 +76: Performance: 1904.945 0.013 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76502,9 +76494,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.009 0.009 99.6 +76: Time: 0.001 0.001 96.7 76: (ns/day) (hour/ns) -76: Performance: 162.287 0.148 +76: Performance: 1824.820 0.013 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 76: @@ -76565,9 +76557,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.7 +76: Time: 0.001 0.001 96.5 76: (ns/day) (hour/ns) -76: Performance: 1754.155 0.014 +76: Performance: 1772.323 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 76: @@ -76628,12 +76620,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.0 +76: Time: 0.001 0.001 96.2 76: (ns/day) (hour/ns) -76: Performance: 1798.713 0.013 +76: Performance: 1788.790 0.013 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2115 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (775 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -76684,9 +76676,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.009 0.009 99.4 +76: Time: 0.001 0.001 97.1 76: (ns/day) (hour/ns) -76: Performance: 159.345 0.151 +76: Performance: 1468.206 0.016 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76736,9 +76728,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.009 0.009 99.5 +76: Time: 0.001 0.001 96.5 76: (ns/day) (hour/ns) -76: Performance: 161.179 0.149 +76: Performance: 1670.443 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76790,9 +76782,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.010 0.010 99.5 +76: Time: 0.001 0.001 96.7 76: (ns/day) (hour/ns) -76: Performance: 151.362 0.159 +76: Performance: 1778.976 0.013 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76845,9 +76837,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.4 +76: Time: 0.001 0.001 96.5 76: (ns/day) (hour/ns) -76: Performance: 1666.827 0.014 +76: Performance: 1591.885 0.015 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 76: @@ -76900,9 +76892,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.0 +76: Time: 0.001 0.001 96.7 76: (ns/day) (hour/ns) -76: Performance: 1645.458 0.015 +76: Performance: 1692.471 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 76: @@ -76955,18 +76947,18 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 93.8 +76: Time: 0.001 0.001 96.6 76: (ns/day) (hour/ns) -76: Performance: 1634.977 0.015 +76: Performance: 1652.077 0.015 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1960 ms) -76: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (20050 ms total) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (778 ms) +76: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (7792 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 10 tests from 1 test suite ran. (20065 ms total) +76: [==========] 10 tests from 1 test suite ran. (7807 ms total) 76: [ PASSED ] 10 tests. -76/81 Test #76: MdrunMpiCoordinationConstraintsTestsOneRank .... Passed 20.11 sec +76/81 Test #76: MdrunMpiCoordinationConstraintsTestsOneRank .... Passed 7.83 sec test 77 Start 77: MdrunMpiCoordinationConstraintsTestsTwoRanks @@ -77034,19 +77026,24 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.6%. -77: The balanceable part of the MD step is 57%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.9%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 12.0%. +77: The balanceable part of the MD step is 55%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 6.6%. 77: +77: NOTE: 6.6 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 25 % of the run time was spent communicating energies, +77: NOTE: 22 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 191.7 +77: Time: 0.002 0.001 193.7 77: (ns/day) (hour/ns) -77: Performance: 1586.964 0.015 +77: Performance: 1146.477 0.021 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77104,19 +77101,24 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 2.3%. -77: The balanceable part of the MD step is 55%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.3%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 16.1%. +77: The balanceable part of the MD step is 53%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 8.4%. 77: +77: NOTE: 8.4 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 26 % of the run time was spent communicating energies, +77: NOTE: 24 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 189.2 +77: Time: 0.002 0.001 193.0 77: (ns/day) (hour/ns) -77: Performance: 1869.679 0.013 +77: Performance: 1302.589 0.018 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77185,18 +77187,27 @@ 77: 77: Dynamic load balancing report: 77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 10.2%. -77: The balanceable part of the MD step is 49%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 5.0%. +77: Average load imbalance: 20.0%. +77: The balanceable part of the MD step is 48%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 9.5%. +77: +77: NOTE: 9.5 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: +77: NOTE: 13 % of the run time was spent in domain decomposition, +77: 5 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) 77: -77: NOTE: 25 % of the run time was spent communicating energies, +77: NOTE: 20 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 189.0 +77: Time: 0.002 0.001 193.0 77: (ns/day) (hour/ns) -77: Performance: 2010.966 0.012 +77: Performance: 1403.164 0.017 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77265,23 +77276,28 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.4%. -77: The balanceable part of the MD step is 37%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.5%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 16.6%. +77: The balanceable part of the MD step is 50%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 8.4%. 77: +77: NOTE: 8.4 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 18 % of the run time was spent in domain decomposition, -77: 0 % of the run time was spent in pair search, +77: NOTE: 10 % of the run time was spent in domain decomposition, +77: 5 % of the run time was spent in pair search, 77: you might want to increase nstlist (this has no effect on accuracy) 77: -77: NOTE: 24 % of the run time was spent communicating energies, +77: NOTE: 23 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 1.708 0.878 194.5 +77: Time: 0.002 0.001 190.9 77: (ns/day) (hour/ns) -77: Performance: 1.673 14.346 +77: Performance: 1204.888 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: @@ -77350,19 +77366,28 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 3.4%. -77: The balanceable part of the MD step is 48%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.7%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 20.7%. +77: The balanceable part of the MD step is 49%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 10.1%. 77: +77: NOTE: 10.1 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 29 % of the run time was spent communicating energies, +77: NOTE: 10 % of the run time was spent in domain decomposition, +77: 5 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) +77: +77: NOTE: 21 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.2 +77: Time: 0.002 0.001 192.2 77: (ns/day) (hour/ns) -77: Performance: 2084.098 0.012 +77: Performance: 1391.596 0.017 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: @@ -77432,21 +77457,30 @@ 77: 77: Dynamic load balancing report: 77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 7.2%. +77: Average load imbalance: 21.3%. 77: The balanceable part of the MD step is 49%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 3.5%. +77: Part of the total run time spent waiting due to load imbalance: 10.4%. +77: +77: NOTE: 10.4 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: +77: NOTE: 10 % of the run time was spent in domain decomposition, +77: 5 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) 77: -77: NOTE: 28 % of the run time was spent communicating energies, +77: NOTE: 21 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 189.2 +77: Time: 0.002 0.001 192.4 77: (ns/day) (hour/ns) -77: Performance: 2008.998 0.012 +77: Performance: 1393.012 0.017 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3810 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (917 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -77505,23 +77539,24 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 2.8%. -77: The balanceable part of the MD step is 44%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.2%. -77: +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 13.0%. +77: The balanceable part of the MD step is 54%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 7.0%. 77: -77: NOTE: 14 % of the run time was spent in domain decomposition, -77: 0 % of the run time was spent in pair search, -77: you might want to increase nstlist (this has no effect on accuracy) +77: NOTE: 7.0 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 33 % of the run time was spent communicating energies, +77: NOTE: 21 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 2.663 1.353 196.8 +77: Time: 0.003 0.001 193.3 77: (ns/day) (hour/ns) -77: Performance: 1.085 22.113 +77: Performance: 1062.354 0.023 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77579,19 +77614,24 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 2.8%. -77: The balanceable part of the MD step is 57%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.6%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 15.0%. +77: The balanceable part of the MD step is 54%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 8.1%. 77: +77: NOTE: 8.1 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 25 % of the run time was spent communicating energies, +77: NOTE: 24 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.8 +77: Time: 0.002 0.001 192.7 77: (ns/day) (hour/ns) -77: Performance: 1909.669 0.013 +77: Performance: 1282.922 0.019 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77652,22 +77692,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.0%. -77: The balanceable part of the MD step is 50%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.0%. -77: +77: Average load imbalance: 2.8%. +77: The balanceable part of the MD step is 53%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 1.5%. 77: -77: NOTE: 17 % of the run time was spent in domain decomposition, -77: 0 % of the run time was spent in pair search, -77: you might want to increase nstlist (this has no effect on accuracy) 77: -77: NOTE: 39 % of the run time was spent communicating energies, +77: NOTE: 27 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 1.648 0.840 196.2 +77: Time: 0.001 0.001 188.5 77: (ns/day) (hour/ns) -77: Performance: 1.749 13.723 +77: Performance: 2018.213 0.012 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77728,19 +77764,24 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 3.3%. -77: The balanceable part of the MD step is 51%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.7%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 17.9%. +77: The balanceable part of the MD step is 50%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 9.0%. 77: +77: NOTE: 9.0 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 30 % of the run time was spent communicating energies, +77: NOTE: 23 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.9 +77: Time: 0.002 0.001 192.4 77: (ns/day) (hour/ns) -77: Performance: 1885.127 0.013 +77: Performance: 1286.271 0.019 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 77: @@ -77802,18 +77843,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 3.0%. +77: Average load imbalance: 2.4%. 77: The balanceable part of the MD step is 51%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.5%. +77: Part of the total run time spent waiting due to load imbalance: 1.2%. 77: 77: -77: NOTE: 30 % of the run time was spent communicating energies, +77: NOTE: 31 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.5 +77: Time: 0.002 0.001 188.3 77: (ns/day) (hour/ns) -77: Performance: 1973.284 0.012 +77: Performance: 1807.686 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 77: @@ -77875,25 +77916,25 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.9%. -77: The balanceable part of the MD step is 47%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.4%. +77: Average load imbalance: 2.3%. +77: The balanceable part of the MD step is 49%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 1.1%. 77: 77: -77: NOTE: 13 % of the run time was spent in domain decomposition, -77: 0 % of the run time was spent in pair search, +77: NOTE: 11 % of the run time was spent in domain decomposition, +77: 4 % of the run time was spent in pair search, 77: you might want to increase nstlist (this has no effect on accuracy) 77: -77: NOTE: 37 % of the run time was spent communicating energies, +77: NOTE: 29 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 2.232 1.148 194.4 +77: Time: 0.001 0.001 188.1 77: (ns/day) (hour/ns) -77: Performance: 1.280 18.754 +77: Performance: 1853.925 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (7704 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1183 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -77946,13 +77987,10 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 32 % of the run time was spent communicating energies, -77: you might want to increase some nst* mdp options -77: 77: Core t (s) Wall t (s) (%) -77: Time: 2.120 1.076 197.0 +77: Time: 0.002 0.001 190.7 77: (ns/day) (hour/ns) -77: Performance: 1.365 17.581 +77: Performance: 1519.633 0.016 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78008,9 +78046,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 189.1 +77: Time: 0.002 0.001 189.7 77: (ns/day) (hour/ns) -77: Performance: 2007.689 0.012 +77: Performance: 1840.357 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78072,13 +78110,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 36 % of the run time was spent communicating energies, +77: NOTE: 5 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 1.688 0.878 192.3 +77: Time: 0.001 0.001 189.1 77: (ns/day) (hour/ns) -77: Performance: 1.673 14.344 +77: Performance: 2102.592 0.011 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78142,9 +78180,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.3 +77: Time: 0.002 0.001 188.3 77: (ns/day) (hour/ns) -77: Performance: 2014.583 0.012 +77: Performance: 1803.717 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 77: @@ -78208,9 +78246,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.5 +77: Time: 0.001 0.001 189.3 77: (ns/day) (hour/ns) -77: Performance: 2040.945 0.012 +77: Performance: 1860.925 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 77: @@ -78274,12 +78312,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.3 +77: Time: 0.001 0.001 188.6 77: (ns/day) (hour/ns) -77: Performance: 1968.870 0.012 +77: Performance: 2020.529 0.012 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (4630 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1369 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -78333,9 +78371,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.3 +77: Time: 0.002 0.001 190.6 77: (ns/day) (hour/ns) -77: Performance: 1632.162 0.015 +77: Performance: 1531.343 0.016 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78387,10 +78425,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 7 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.6 +77: Time: 0.002 0.001 189.5 77: (ns/day) (hour/ns) -77: Performance: 1935.468 0.012 +77: Performance: 1791.652 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78444,13 +78485,10 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 5 % of the run time was spent communicating energies, -77: you might want to increase some nst* mdp options -77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 187.8 +77: Time: 0.001 0.001 187.6 77: (ns/day) (hour/ns) -77: Performance: 2137.611 0.011 +77: Performance: 1846.978 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78506,9 +78544,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.3 +77: Time: 0.002 0.001 188.6 77: (ns/day) (hour/ns) -77: Performance: 1934.860 0.012 +77: Performance: 1828.883 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 77: @@ -78564,9 +78602,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 187.5 +77: Time: 0.001 0.001 187.9 77: (ns/day) (hour/ns) -77: Performance: 1983.769 0.012 +77: Performance: 1878.803 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 77: @@ -78621,13 +78659,16 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 7 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.2 +77: Time: 0.002 0.001 188.5 77: (ns/day) (hour/ns) -77: Performance: 2027.845 0.012 +77: Performance: 1680.926 0.014 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1341 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (862 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -78681,9 +78722,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.0 +77: Time: 0.003 0.002 192.8 77: (ns/day) (hour/ns) -77: Performance: 1591.679 0.015 +77: Performance: 970.401 0.025 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78739,9 +78780,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.6 +77: Time: 0.002 0.001 189.2 77: (ns/day) (hour/ns) -77: Performance: 1883.398 0.013 +77: Performance: 1796.091 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78799,9 +78840,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 187.8 +77: Time: 0.001 0.001 185.1 77: (ns/day) (hour/ns) -77: Performance: 2048.751 0.012 +77: Performance: 1849.473 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78856,10 +78897,17 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 11 % of the run time was spent in domain decomposition, +77: 2 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) +77: +77: NOTE: 5 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.0 +77: Time: 0.002 0.001 185.3 77: (ns/day) (hour/ns) -77: Performance: 2020.198 0.012 +77: Performance: 1587.373 0.015 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 77: @@ -78914,13 +78962,10 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 35 % of the run time was spent communicating energies, -77: you might want to increase some nst* mdp options -77: 77: Core t (s) Wall t (s) (%) -77: Time: 1.960 0.996 196.8 +77: Time: 0.001 0.001 187.8 77: (ns/day) (hour/ns) -77: Performance: 1.475 16.273 +77: Performance: 1976.133 0.012 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 77: @@ -78976,12 +79021,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 187.4 +77: Time: 0.001 0.001 188.1 77: (ns/day) (hour/ns) -77: Performance: 1918.590 0.013 +77: Performance: 1942.486 0.012 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2807 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (885 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -79035,9 +79080,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 192.0 +77: Time: 0.002 0.001 192.1 77: (ns/day) (hour/ns) -77: Performance: 1533.630 0.016 +77: Performance: 1391.596 0.017 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79090,9 +79135,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.8 +77: Time: 0.002 0.001 191.3 77: (ns/day) (hour/ns) -77: Performance: 1705.827 0.014 +77: Performance: 1688.065 0.014 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79154,10 +79199,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 6 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 190.3 +77: Time: 0.002 0.001 191.1 77: (ns/day) (hour/ns) -77: Performance: 1966.984 0.012 +77: Performance: 1786.456 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79221,9 +79269,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.0 +77: Time: 0.002 0.001 189.8 77: (ns/day) (hour/ns) -77: Performance: 1858.680 0.013 +77: Performance: 1798.451 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 77: @@ -79287,9 +79335,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 189.7 +77: Time: 0.002 0.001 190.4 77: (ns/day) (hour/ns) -77: Performance: 1894.402 0.013 +77: Performance: 1862.895 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 77: @@ -79353,12 +79401,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 189.5 +77: Time: 0.001 0.001 190.1 77: (ns/day) (hour/ns) -77: Performance: 1893.819 0.013 +77: Performance: 1897.903 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1271 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (923 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -79414,7 +79462,7 @@ 77: Core t (s) Wall t (s) (%) 77: Time: 0.002 0.001 191.6 77: (ns/day) (hour/ns) -77: Performance: 1529.822 0.016 +77: Performance: 1343.348 0.018 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79466,13 +79514,10 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 5 % of the run time was spent communicating energies, -77: you might want to increase some nst* mdp options -77: 77: Core t (s) Wall t (s) (%) 77: Time: 0.002 0.001 190.5 77: (ns/day) (hour/ns) -77: Performance: 1753.906 0.014 +77: Performance: 1674.302 0.014 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79526,13 +79571,10 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 30 % of the run time was spent communicating energies, -77: you might want to increase some nst* mdp options -77: 77: Core t (s) Wall t (s) (%) -77: Time: 2.600 1.324 196.4 +77: Time: 0.003 0.002 193.8 77: (ns/day) (hour/ns) -77: Performance: 1.109 21.634 +77: Performance: 923.281 0.026 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79588,9 +79630,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.004 0.002 194.6 +77: Time: 0.002 0.001 190.1 77: (ns/day) (hour/ns) -77: Performance: 763.016 0.031 +77: Performance: 1751.662 0.014 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 77: @@ -79646,9 +79688,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.3 +77: Time: 0.002 0.001 190.1 77: (ns/day) (hour/ns) -77: Performance: 1808.217 0.013 +77: Performance: 1764.455 0.014 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 77: @@ -79704,12 +79746,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.9 +77: Time: 0.002 0.001 190.2 77: (ns/day) (hour/ns) -77: Performance: 1820.237 0.013 +77: Performance: 1702.762 0.014 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (4125 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (906 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -79769,15 +79811,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.9%. -77: The balanceable part of the MD step is 62%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.5%. +77: Average load imbalance: 1.3%. +77: The balanceable part of the MD step is 64%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.8%. +77: 77: +77: NOTE: 5 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) 77: Time: 0.003 0.001 190.6 77: (ns/day) (hour/ns) -77: Performance: 1092.594 0.022 +77: Performance: 1098.537 0.022 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79836,18 +79881,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.7%. +77: Average load imbalance: 1.2%. 77: The balanceable part of the MD step is 61%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.0%. +77: Part of the total run time spent waiting due to load imbalance: 0.7%. 77: 77: 77: NOTE: 6 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.6 +77: Time: 0.002 0.001 189.1 77: (ns/day) (hour/ns) -77: Performance: 1240.430 0.019 +77: Performance: 1171.327 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79915,16 +79960,16 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 3.5%. -77: The balanceable part of the MD step is 59%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 2.1%. +77: DLB was off during the run due to low measured imbalance. +77: Average load imbalance: 1.4%. +77: The balanceable part of the MD step is 61%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.9%. 77: 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.014 80.2 +77: Time: 0.002 0.001 188.4 77: (ns/day) (hour/ns) -77: Performance: 108.313 0.222 +77: Performance: 1314.961 0.018 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79995,14 +80040,14 @@ 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. 77: Average load imbalance: 2.9%. -77: The balanceable part of the MD step is 59%, load imbalance is computed from this. +77: The balanceable part of the MD step is 58%, load imbalance is computed from this. 77: Part of the total run time spent waiting due to load imbalance: 1.7%. 77: 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.3 +77: Time: 0.003 0.001 190.0 77: (ns/day) (hour/ns) -77: Performance: 1297.787 0.018 +77: Performance: 1045.764 0.023 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 77: @@ -80072,15 +80117,15 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 2.7%. -77: The balanceable part of the MD step is 56%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.5%. +77: Average load imbalance: 3.2%. +77: The balanceable part of the MD step is 53%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 1.7%. 77: 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.054 0.027 199.5 +77: Time: 0.002 0.001 188.8 77: (ns/day) (hour/ns) -77: Performance: 54.169 0.443 +77: Performance: 1257.392 0.019 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 77: @@ -80149,19 +80194,19 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 4.1%. -77: The balanceable part of the MD step is 57%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 2.4%. +77: DLB was off during the run due to low measured imbalance. +77: Average load imbalance: 2.0%. +77: The balanceable part of the MD step is 59%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 1.1%. 77: 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.3 +77: Time: 0.002 0.001 188.6 77: (ns/day) (hour/ns) -77: Performance: 1286.271 0.019 +77: Performance: 1300.389 0.018 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2935 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (896 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -80215,9 +80260,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 189.5 +77: Time: 0.003 0.001 189.1 77: (ns/day) (hour/ns) -77: Performance: 1068.342 0.022 +77: Performance: 1025.313 0.023 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80273,9 +80318,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 187.9 +77: Time: 0.002 0.001 183.5 77: (ns/day) (hour/ns) -77: Performance: 1197.860 0.020 +77: Performance: 1145.411 0.021 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80337,13 +80382,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 5 % of the run time was spent communicating energies, +77: NOTE: 6 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 187.4 +77: Time: 0.003 0.001 189.4 77: (ns/day) (hour/ns) -77: Performance: 1247.463 0.019 +77: Performance: 1103.357 0.022 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80406,10 +80451,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 5 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 187.8 +77: Time: 0.003 0.001 187.8 77: (ns/day) (hour/ns) -77: Performance: 1181.209 0.020 +77: Performance: 1074.304 0.022 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 77: @@ -80472,13 +80520,10 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 57 % of the run time was spent communicating energies, -77: you might want to increase some nst* mdp options -77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.005 0.003 190.9 +77: Time: 0.002 0.001 187.9 77: (ns/day) (hour/ns) -77: Performance: 513.875 0.047 +77: Performance: 1179.400 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 77: @@ -80541,13 +80586,16 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 5 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 187.0 +77: Time: 0.002 0.001 187.7 77: (ns/day) (hour/ns) -77: Performance: 1192.411 0.020 +77: Performance: 1176.135 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1968 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (921 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -80600,13 +80648,10 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 6 % of the run time was spent communicating energies, -77: you might want to increase some nst* mdp options -77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 189.2 +77: Time: 0.003 0.002 187.7 77: (ns/day) (hour/ns) -77: Performance: 1024.375 0.023 +77: Performance: 960.342 0.025 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80658,13 +80703,10 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 5 % of the run time was spent communicating energies, -77: you might want to increase some nst* mdp options -77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 187.9 +77: Time: 0.003 0.001 188.2 77: (ns/day) (hour/ns) -77: Performance: 1150.008 0.021 +77: Performance: 1053.994 0.023 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80722,9 +80764,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 187.5 +77: Time: 0.002 0.001 187.2 77: (ns/day) (hour/ns) -77: Performance: 1243.559 0.019 +77: Performance: 1209.976 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80780,9 +80822,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 186.0 +77: Time: 0.003 0.001 186.8 77: (ns/day) (hour/ns) -77: Performance: 1169.548 0.021 +77: Performance: 1096.191 0.022 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 77: @@ -80837,13 +80879,10 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 5 % of the run time was spent communicating energies, -77: you might want to increase some nst* mdp options -77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.2 +77: Time: 0.003 0.001 187.6 77: (ns/day) (hour/ns) -77: Performance: 1156.485 0.021 +77: Performance: 1090.467 0.022 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 77: @@ -80899,18 +80938,18 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.006 197.3 +77: Time: 0.003 0.001 187.1 77: (ns/day) (hour/ns) -77: Performance: 255.908 0.094 +77: Performance: 1090.274 0.022 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2010 ms) -77: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (32605 ms total) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1038 ms) +77: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (9905 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 10 tests from 1 test suite ran. (32617 ms total) +77: [==========] 10 tests from 1 test suite ran. (9920 ms total) 77: [ PASSED ] 10 tests. -77/81 Test #77: MdrunMpiCoordinationConstraintsTestsTwoRanks ... Passed 32.65 sec +77/81 Test #77: MdrunMpiCoordinationConstraintsTestsTwoRanks ... Passed 9.94 sec test 78 Start 78: MdrunFEPTests @@ -80964,7 +81003,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -44188809 +78: Setting the LD random seed to -1644183561 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -81003,12 +81042,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.395 0.698 200.0 +78: Time: 1.053 0.527 200.0 78: (ns/day) (hour/ns) -78: Performance: 2.600 9.230 +78: Performance: 3.445 6.967 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (24511 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (10746 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -81053,7 +81092,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -1879198082 +78: Setting the LD random seed to -591933515 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -81092,11 +81131,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.195 0.597 200.0 +78: Time: 0.838 0.419 200.0 78: (ns/day) (hour/ns) -78: Performance: 3.038 7.901 +78: Performance: 4.331 5.542 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (657 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (449 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -81149,7 +81188,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -287745 +78: Setting the LD random seed to -1292206625 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -81188,11 +81227,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.985 0.492 200.0 +78: Time: 0.649 0.325 200.0 78: (ns/day) (hour/ns) -78: Performance: 3.684 6.514 +78: Performance: 5.589 4.294 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (545 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (355 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -81242,7 +81281,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 100 steps, 0.1 ps. -78: Setting the LD random seed to -67151877 +78: Setting the LD random seed to -33556994 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -81281,11 +81320,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 3.733 1.866 200.0 +78: Time: 4.250 2.125 200.0 78: (ns/day) (hour/ns) -78: Performance: 4.676 5.133 +78: Performance: 4.107 5.844 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (1934 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (2150 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 78: 78: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -81365,7 +81404,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -474071061 +78: Setting the LD random seed to 2000512637 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -81402,11 +81441,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.957 0.478 200.0 +78: Time: 1.057 0.528 200.0 78: (ns/day) (hour/ns) -78: Performance: 3.793 6.328 +78: Performance: 3.433 6.991 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (538 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (560 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 78: 78: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -81492,7 +81531,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -202445441 +78: Setting the LD random seed to -16810003 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -81529,11 +81568,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.027 0.513 200.0 +78: Time: 1.009 0.505 200.0 78: (ns/day) (hour/ns) -78: Performance: 3.534 6.790 +78: Performance: 3.595 6.675 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (569 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (536 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 78: 78: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -81573,7 +81612,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -268582981 +78: Setting the LD random seed to 2147349938 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -81610,11 +81649,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.679 0.339 200.0 +78: Time: 0.454 0.227 199.9 78: (ns/day) (hour/ns) -78: Performance: 5.346 4.489 +78: Performance: 7.995 3.002 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (390 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (252 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 78: 78: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -81652,11 +81691,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.525 0.263 199.9 +78: Time: 0.027 0.013 199.0 78: (ns/day) (hour/ns) -78: Performance: 6.908 3.474 +78: Performance: 134.455 0.178 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -1497499681 +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 2113631551 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -81689,7 +81728,7 @@ 78: Estimate for the relative computational load of the PME mesh part: 0.90 78: 78: This run will generate roughly 0 Mb of data -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (308 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (32 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -81737,7 +81776,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -538141541 +78: Setting the LD random seed to 1844436815 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -81774,11 +81813,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.026 0.513 200.0 +78: Time: 0.846 0.423 200.0 78: (ns/day) (hour/ns) -78: Performance: 3.535 6.789 +78: Performance: 4.291 5.593 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (557 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (449 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -81826,7 +81865,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -1611407749 +78: Setting the LD random seed to -42010369 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -81863,17 +81902,17 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.847 0.423 200.0 +78: Time: 0.559 0.279 200.0 78: (ns/day) (hour/ns) -78: Performance: 4.285 5.601 +78: Performance: 6.492 3.697 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (463 ms) -78: [----------] 10 tests from EquivalentToReference/FreeEnergyReferenceTest (30477 ms total) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (299 ms) +78: [----------] 10 tests from EquivalentToReference/FreeEnergyReferenceTest (15832 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 10 tests from 1 test suite ran. (30487 ms total) +78: [==========] 10 tests from 1 test suite ran. (15839 ms total) 78: [ PASSED ] 10 tests. -78/81 Test #78: MdrunFEPTests .................................. Passed 30.50 sec +78/81 Test #78: MdrunFEPTests .................................. Passed 15.85 sec test 79 Start 79: MdrunPullTests @@ -81929,11 +81968,11 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 1.378 0.689 200.0 +79: Time: 0.944 0.472 200.0 79: (ns/day) (hour/ns) -79: Performance: 2.634 9.113 +79: Performance: 3.844 6.244 79: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (1012 ms) +79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (855 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -81980,11 +82019,11 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.945 0.472 200.0 +79: Time: 2.440 1.220 200.0 79: (ns/day) (hour/ns) -79: Performance: 3.840 6.250 +79: Performance: 1.487 16.139 79: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (823 ms) +79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (1607 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -82034,11 +82073,11 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.217 0.108 199.9 +79: Time: 0.368 0.184 199.9 79: (ns/day) (hour/ns) -79: Performance: 16.749 1.433 +79: Performance: 9.869 2.432 79: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (386 ms) +79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (531 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -82087,17 +82126,17 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.270 0.135 199.9 +79: Time: 0.406 0.203 199.9 79: (ns/day) (hour/ns) -79: Performance: 13.451 1.784 +79: Performance: 8.927 2.689 79: Opened /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (360 ms) -79: [----------] 4 tests from PullTest/PullIntegrationTest (2583 ms total) +79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (580 ms) +79: [----------] 4 tests from PullTest/PullIntegrationTest (3576 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 4 tests from 1 test suite ran. (2598 ms total) +79: [==========] 4 tests from 1 test suite ran. (3584 ms total) 79: [ PASSED ] 4 tests. -79/81 Test #79: MdrunPullTests ................................. Passed 2.64 sec +79/81 Test #79: MdrunPullTests ................................. Passed 3.60 sec test 80 Start 80: MdrunSimulatorComparison @@ -82110,7 +82149,7 @@ 80: 80: YOU HAVE 82 DISABLED TESTS 80: -80/81 Test #80: MdrunSimulatorComparison ....................... Passed 0.03 sec +80/81 Test #80: MdrunSimulatorComparison ....................... Passed 0.04 sec test 81 Start 81: MdrunVirtualSiteTests @@ -82175,21 +82214,24 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 23.5%. -81: The balanceable part of the MD step is 1%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: Average load imbalance: 1.9%. +81: The balanceable part of the MD step is 45%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.9%. 81: 81: +81: NOTE: 38 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options +81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.061 0.031 199.7 +81: Time: 0.003 0.002 194.5 81: (ns/day) (hour/ns) -81: Performance: 25.450 0.943 +81: Performance: 473.744 0.051 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: trr version: GMX_trn_file (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (127 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (63 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 @@ -82242,23 +82284,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.8%. -81: The balanceable part of the MD step is 43%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.8%. +81: Average load imbalance: 1.2%. +81: The balanceable part of the MD step is 40%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.5%. 81: 81: -81: NOTE: 33 % of the run time was spent communicating energies, +81: NOTE: 28 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 190.6 +81: Time: 0.002 0.001 189.4 81: (ns/day) (hour/ns) -81: Performance: 781.195 0.031 +81: Performance: 871.474 0.028 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (67 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (59 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -82320,14 +82362,14 @@ 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 188.2 +81: Time: 0.001 0.001 188.4 81: (ns/day) (hour/ns) -81: Performance: 1081.934 0.022 +81: Performance: 1075.335 0.022 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (37 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (388 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -82385,18 +82427,22 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % of the run time was spent communicating energies, +81: NOTE: 16 % of the run time was spent in domain decomposition, +81: 0 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 13 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 188.3 +81: Time: 0.911 0.490 186.1 81: (ns/day) (hour/ns) -81: Performance: 984.007 0.024 +81: Performance: 1.588 15.109 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (48 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (1368 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -82454,22 +82500,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 15 % of the run time was spent in domain decomposition, -81: 0 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: -81: NOTE: 11 % of the run time was spent communicating energies, +81: NOTE: 31 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.316 0.682 193.0 +81: Time: 0.002 0.001 188.1 81: (ns/day) (hour/ns) -81: Performance: 1.140 21.048 +81: Performance: 946.457 0.025 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (1490 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (63 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -82531,18 +82573,22 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 28 % of the run time was spent communicating energies, +81: NOTE: 17 % of the run time was spent in domain decomposition, +81: 0 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 11 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 188.3 +81: Time: 1.148 0.598 192.0 81: (ns/day) (hour/ns) -81: Performance: 1114.087 0.022 +81: Performance: 1.300 18.456 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (231 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (1608 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -82604,18 +82650,22 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 28 % of the run time was spent communicating energies, +81: NOTE: 11 % of the run time was spent in domain decomposition, +81: 0 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 12 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 187.0 +81: Time: 1.196 0.622 192.3 81: (ns/day) (hour/ns) -81: Performance: 1094.644 0.022 +81: Performance: 1.250 19.197 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (55 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (1547 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -82677,18 +82727,22 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 28 % of the run time was spent communicating energies, +81: NOTE: 22 % of the run time was spent in domain decomposition, +81: 0 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 11 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 182.8 +81: Time: 0.889 0.445 200.0 81: (ns/day) (hour/ns) -81: Performance: 1020.491 0.024 +81: Performance: 1.749 13.723 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (54 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (1287 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -82739,23 +82793,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 2.4%. -81: The balanceable part of the MD step is 45%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.1%. +81: Average load imbalance: 1.2%. +81: The balanceable part of the MD step is 42%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.5%. 81: 81: 81: NOTE: 26 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 189.3 +81: Time: 0.002 0.001 189.5 81: (ns/day) (hour/ns) -81: Performance: 965.367 0.025 +81: Performance: 941.675 0.025 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (61 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (52 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 @@ -82817,18 +82871,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 28 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) 81: Time: 0.001 0.001 188.8 81: (ns/day) (hour/ns) -81: Performance: 1066.021 0.023 +81: Performance: 1013.515 0.024 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (59 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (67 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -82890,14 +82944,14 @@ 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 187.7 +81: Time: 0.001 0.001 187.9 81: (ns/day) (hour/ns) -81: Performance: 1030.975 0.023 +81: Performance: 1013.043 0.024 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (34 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (199 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -82957,18 +83011,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 28 % of the run time was spent communicating energies, +81: NOTE: 27 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 189.4 +81: Time: 0.002 0.001 188.6 81: (ns/day) (hour/ns) -81: Performance: 977.519 0.025 +81: Performance: 948.797 0.025 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (51 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (39 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -83026,18 +83080,22 @@ 81: 81: Writing final coordinates. 81: +81: NOTE: 10 % of the run time was spent in domain decomposition, +81: 0 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: 81: NOTE: 27 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 188.7 +81: Time: 1.412 0.722 195.6 81: (ns/day) (hour/ns) -81: Performance: 990.431 0.024 +81: Performance: 1.077 22.283 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (57 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (1717 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -83097,18 +83155,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 28 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 189.4 +81: Time: 0.001 0.001 189.0 81: (ns/day) (hour/ns) -81: Performance: 1091.347 0.022 +81: Performance: 1049.048 0.023 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (67 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (51 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -83170,14 +83228,14 @@ 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 188.4 +81: Time: 0.001 0.001 188.5 81: (ns/day) (hour/ns) -81: Performance: 1011.158 0.024 +81: Performance: 1034.737 0.023 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (47 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (232 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -83235,18 +83293,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 28 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 188.8 +81: Time: 0.001 0.001 188.6 81: (ns/day) (hour/ns) -81: Performance: 1092.810 0.022 +81: Performance: 1007.877 0.024 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (39 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (63 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -83320,14 +83378,14 @@ 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 189.0 +81: Time: 0.001 0.001 188.7 81: (ns/day) (hour/ns) -81: Performance: 1079.964 0.022 +81: Performance: 1035.065 0.023 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (59 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (63 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -83385,18 +83443,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 28 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 188.7 +81: Time: 0.001 0.001 188.1 81: (ns/day) (hour/ns) -81: Performance: 1031.301 0.023 +81: Performance: 1030.975 0.023 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (43 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (71 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -83454,18 +83512,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 28 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 188.5 +81: Time: 0.001 0.001 188.8 81: (ns/day) (hour/ns) -81: Performance: 1001.225 0.024 +81: Performance: 1020.971 0.024 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (47 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (55 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -83478,24 +83536,24 @@ 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -81: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (2687 ms total) +81: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (9002 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 37 tests from 2 test suites ran. (2703 ms total) +81: [==========] 37 tests from 2 test suites ran. (9018 ms total) 81: [ PASSED ] 37 tests. -81/81 Test #81: MdrunVirtualSiteTests .......................... Passed 2.73 sec +81/81 Test #81: MdrunVirtualSiteTests .......................... Passed 9.06 sec 100% tests passed, 0 tests failed out of 81 Label Time Summary: -GTest = 616.32 sec*proc (79 tests) -IntegrationTest = 449.59 sec*proc (23 tests) -MpiTest = 450.87 sec*proc (19 tests) -QuickGpuTest = 32.55 sec*proc (15 tests) -SlowTest = 159.31 sec*proc (13 tests) -UnitTest = 7.42 sec*proc (43 tests) +GTest = 280.39 sec*proc (79 tests) +IntegrationTest = 250.56 sec*proc (23 tests) +MpiTest = 187.27 sec*proc (19 tests) +QuickGpuTest = 15.36 sec*proc (15 tests) +SlowTest = 27.67 sec*proc (13 tests) +UnitTest = 2.15 sec*proc (43 tests) -Total Test time (real) = 617.12 sec +Total Test time (real) = 280.49 sec /usr/bin/make -j12 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2022.5 -B/build/reproducible-path/gromacs-2022.5/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 @@ -83509,77 +83567,77 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake --color= +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -std=c++17 -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/src/gtest-all.cc /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -std=c++17 -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/src/gtest-all.cc -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +[ 0%] Built target release-version-info [ 0%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 0%] Built target scanner +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= +[ 2%] Built target thread_mpi +[ 4%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 0%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 0%] Built target lmfit_objlib -[ 0%] Built target release-version-info -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 4%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -[ 1%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= -[ 4%] Built target thread_mpi -[ 5%] Built target linearalgebra make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +[ 5%] Built target linearalgebra make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' @@ -83604,21 +83662,21 @@ [ 62%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake --color= /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -[ 62%] Built target argon-forces-integration make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 62%] Built target argon-forces-integration [ 62%] Built target methane-water-integration cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.11.0 -o ../../../../lib/libgtest.so.1.11.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" @@ -83678,97 +83736,97 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/testutils/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake --color= -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/testutils/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake --color= +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake --color= +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake --color= +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake --color= +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake --color= -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake --color= /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF 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-isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/energycomparison.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/testsystems.cpp /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake --color= -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/interactivetest.cpp.o -MF CMakeFiles/testutils-test.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/tests/interactivetest.cpp -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake --color= -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o 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/build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/energycomparison.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake --color= +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/tests/mpitest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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-c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/tests/refdata_tests.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/calcvir.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' [ 64%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake --color= -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/calcvir.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/tests/testasserts_tests.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" 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/build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/terminationhelper.cpp make[4]: 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-ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp /usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' [ 64%] Built target nblib_test_infrastructure @@ -83800,21 +83859,25 @@ /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/tests/bonded.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/arrayref.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 64%] Built target applied_forces-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake --color= -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/tests/kernelsetup.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/tests/testasserts_tests.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 64%] Built target testutils-test +[ 64%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake --color= @@ -83822,11 +83885,12 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/tests/mock_helptopic.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/tests/xvgtest_tests.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 64%] Built target applied_forces-test +[ 64%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake --color= @@ -83834,12 +83898,15 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/tests/hashedmap.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 64%] Built target nonbonded-fep-test +[ 64%] Built target mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/tests/localatomsetmanager.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/constrtestdata.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake --color= @@ -83847,8 +83914,18 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/tests/haloexchange_mpi.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/biasgrid.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/biassharing.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 64%] Built target nbnxm-test +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" 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/build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake --color= @@ -83856,14 +83933,8 @@ /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/constrtestdata.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 64%] Built target mdrun_test_infrastructure +[ 64%] Built target nbnxm-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/fft/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake --color= @@ -83871,13 +83942,8 @@ /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fft/tests/fft.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/tests/localatomsetmanager.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 64%] Built target onlinehelp-test-shared +[ 64%] Built target testutils-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake --color= @@ -83885,16 +83951,13 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/device_availability.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 64%] Built target density_fitting_applied_forces-test +[ 64%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/biasstate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 64%] Built target domdec-mpi-test +[ 65%] Built target domdec-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake --color= @@ -83916,14 +83980,16 @@ /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/biassharing.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/energyoutput.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 65%] Built target domdec-test +[ 65%] Built target domdec-mpi-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake --color= @@ -83931,21 +83997,15 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/tests/mockhardwaretopology.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/energyoutput.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 65%] Built target listed_forces-test /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake --color= @@ -83959,14 +84019,16 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/coordinatetransformation.cpp /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -MF CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o.d -o CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/tests/observablesreducer.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 65%] Built target qmmm_applied_forces-test +[ 66%] Built target mdrunutility-test-shared /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake --color= @@ -83974,14 +84036,10 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/tests/helpformat.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/tests/mockhardwaretopology.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/tests/extents.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 66%] Built target mdrunutility-test-shared +[ 68%] Built target awh-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake --color= @@ -83989,31 +84047,26 @@ /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/abstractoptionstorage.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src 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src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/coordinatetransformation.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/freeenergyparameters.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c 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/build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/tests/mdspan.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/tests/device_management.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/tests/checkpointdata.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/tests/forcebuffers.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 68%] Built target awh-test +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/settle.cpp +[ 68%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/bitmask32.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 69%] Built target ewald-test +[ 69%] Built target hardware-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake --color= @@ -84057,15 +84101,22 @@ /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/tests/manager.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/typecasts.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/settletestrunners.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/bitmask32.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/shake.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/gammadistribution.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 69%] Built target mdspan-test +[ 69%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/tables/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake --color= @@ -84073,12 +84124,17 @@ /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/tables/tests/splinetable.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" 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-isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/typecasts.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/functions.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/bitmask64.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' [ 70%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend @@ -84088,11 +84144,8 @@ /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/tests/usergpuids.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/settletestdata.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 70%] Built target restraintpotential-test +[ 70%] Built target mdspan-test /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/timing/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/timing/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake --color= @@ -84100,21 +84153,19 @@ /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/cstringutil.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/updategroups.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/updategroupscog.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/tests/pbc.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/bitmask128.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 70%] Built target mdtypes-test +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/tests/forcebuffers.cpp +[ 70%] Built target timing-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake --color= @@ -84122,9 +84173,16 @@ /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests/exclusionblocks.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/shake.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/tests/pbcenums.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/gausstransform.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 70%] Built target timing-test +[ 72%] Built target taskassignment-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake --color= @@ -84132,51 +84190,42 @@ /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/option.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/wholemoleculetransform.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 72%] Built target taskassignment-test +[ 72%] Built target pbcutil-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/option.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/base.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/optionsassigner.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/seed.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/bootstrap_loadstore.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 72%] Built target pbcutil-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/compat/tests/pointers.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 72%] Built target pull-test +[ 73%] Built target mdlib-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake --color= @@ -84184,35 +84233,32 @@ /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/tests/entropy.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/compat/tests/pointers.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lmuparser -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 73%] Built target compat-test +[ 73%] Built target pull-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake --color= -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/tests/pme.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests/mtop.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/fixedcapacityvector.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/invertmatrix.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 73%] Built target table-test +[ 74%] Built target compat-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/scalar_util.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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/build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp -cd 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/listoflists.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests/topsort.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/wholemoleculetransform.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 74%] Built target gmxana-test +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +[ 74%] Built target ewald-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake --color= @@ -84252,15 +84279,15 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/inmemoryserializer.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/genion.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 74%] Built target pdb2gmx1-test +[ 74%] Built target table-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake --color= @@ -84268,14 +84295,10 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_floatingpoint.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 76%] Built target mdlib-test +[ 74%] Built target mdtypes-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security 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-DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/scalar_math.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/uniformrealdistribution.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 77%] Built target options-test +[ 74%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake --color= @@ -84305,19 +84334,7 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/datatest.cpp make[4]: Leaving directory 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/tests/correlationdataset.cpp -[ 80%] Built target topology-test -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 80%] Built target pdb2gmx2-test +[ 77%] Built target pdb2gmx2-test /usr/bin/make 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/mock_datamodule.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 81%] Built target correlations-test +[ 78%] Built target random-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/tools/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake --color= @@ -84354,8 +84380,13 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/tools/tests/dump.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/repeatingsection.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 81%] Built target gmxpreprocess-test +[ 80%] Built target correlations-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake --color= @@ -84363,15 +84394,19 @@ /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/checkpoint.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 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/usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 82%] Built target pdb2gmx3-test +[ 80%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake --color= @@ -84379,15 +84414,14 @@ 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/outputadapters.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/tests/nbsearch.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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-isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/tools/tests/report_methods.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/requirements.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/helpwriting.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 84%] Built target simd-test +[ 81%] Built target analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/mdmodulesnotifier.cpp.o -MF 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF 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&& /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/message_string_collector.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/interactiveMD.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/mimic.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_integer.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/mrcdensitymap.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/mimic.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 84%] Built target tool-test +[ 82%] Built target options-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake --color= -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/template_mp.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/multiple_time_stepping.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 84%] Built target coordinateio-test +[ 82%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake --color= @@ -84478,27 +84496,44 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/ewaldsurfaceterm.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/textreader.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 84%] Built target mdrun-output-test -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/vectypes.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/path.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/tests/poscalc.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/tests/selectioncollection.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/trajectory_writing.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make 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std::size_t)': +/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 169 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) + | ^~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/readinp.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 82%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake --color= @@ 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/nonbonded_bench.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 82%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake --color= @@ -84524,16 +84554,23 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/domain_decomposition.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF 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-isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/freezegroups.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/strconvert.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/minimize.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/fileioxdrserializer.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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-isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c 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/build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/xvgio.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' 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-ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 85%] Built target mdrun-single-rank-algorithms-test +[ 84%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/mimic.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/rerun.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/mimic.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/xvgio.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/stringutil.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 85%] Built target mdrun-tpi-test +[ 84%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake --color= @@ -84563,18 +84609,19 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/multisimtest.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/termination.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" 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"CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 86%] Built target selection-test +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/replicaexchange_equivalence.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 88%] Built target utility-test -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/replicaexchange.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/nonbonded_bench.cpp +[ 85%] Built target selection-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake --color= @@ -84589,33 +84636,22 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/normalmodes.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 89%] Built target fileio-test +[ 85%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem 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'/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/termination.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" 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'/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/DependInfo.cmake --color= @@ -84623,29 +84659,24 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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/build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp 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/build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 89%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions_constraints.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 89%] Built target mdrun-multisim-test +[ 86%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake --color= @@ -84653,8 +84684,14 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/pull.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd4_math.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/simple_mdrun.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 90%] Built target mdrun-multisim-replex-test +[ 88%] Built target math-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake --color= @@ -84662,40 +84699,40 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions_basic.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 92%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 89%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend +[ 89%] Built target mdrun-mpi-pme-test make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake --color= +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2022.5/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/integrator.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/textreader.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 90%] Built target mdrun-fep-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake --color= @@ -84710,8 +84753,14 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/interactions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 92%] Built target mdrun-fep-test +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +[ 90%] Built target mdrun-non-integrator-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake --color= @@ -84719,11 +84768,9 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 92%] Built target mdrun-mpi-coordination-constraints-test +[ 90%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake --color= @@ -84731,18 +84778,6 @@ /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/bondtypes.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 92%] Built target mdrun-multisim-replex-equivalence-test -/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/util/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/util/tests/setup.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/util/tests/traits.cpp In file included from /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include/gtest/gtest.h:60, from /build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp:43: /build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp: In member function 'virtual void nblib::test::TprReaderTest_Spc2Reads_Test::TestBody()': @@ -84754,47 +84789,64 @@ /usr/include/c++/12/bits/stl_vector.h:987:7: note: declared here 987 | size() const _GLIBCXX_NOEXCEPT | ^~~~ +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-basic-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 90%] Built target mdrun-mpi-coordination-basic-test +/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/util/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 93%] Built target mdrun-mpi-coordination-coupling-test +[ 92%] Built target mdrun-mpi-coordination-coupling-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 93%] Built target mdrun-simulator-comparison-test +[ 92%] Built target mdrun-mpi-coordination-constraints-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 92%] Built target mdrun-simulator-comparison-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/gmxcalculator.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/nbkernelsystem.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 93%] Built target mdrun-non-integrator-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +[ 92%] Built target nblib-integrator-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake --color= @@ -84802,98 +84854,94 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/analysisdata.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/util/tests/traits.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 93%] Built target nblib-util-test +[ 92%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend -[ 93%] Built target nblib-tpr-test make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake --color= -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/arraydata.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/typetraits.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/simstate.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +[ 94%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/listedtesthelpers.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' [ 94%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/pbcholder.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/histogram.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/kernels.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 [ 94%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/typetests.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 94%] Built target nblib-integrator-test -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 96%] Built target mdrun-pull-test -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/cmdlineparser.cpp +[ 94%] Built target nblib-util-test +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/calculator.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/listedtesthelpers.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/lifetime.cpp In file included from /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/unionfind.cpp:43: In member function 'std::vector gmx::UnionFinder::allSizes()', inlined from 'virtual void {anonymous}::UnionFinderTest_WorksEmpty_Test::TestBody()' at /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/unionfind.cpp:60:5: @@ -84903,16 +84951,26 @@ /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/modules/unionfind.h:118:27: note: within this loop 118 | for (int i = 0; i < count; ++i) | ~~^~~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 96%] Built target commandline-test +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/filenm.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/pargs.cpp +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' [ 97%] Built target trajectoryanalysis-test +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 97%] Built target analysisdata-test +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 ../../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 97%] Built target commandline-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' [ 98%] Built target nblib-listed-forces-test cd /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a @@ -84974,10 +85032,10 @@ 1: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes 1: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) 1: [ RUN ] NBlibTest.EndToEndListedComparison -1: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) +1: [ OK ] NBlibTest.EndToEndListedComparison (1 ms) 1: [ RUN ] NBlibTest.shiftForcesAreCorrect -1: [ OK ] NBlibTest.shiftForcesAreCorrect (24 ms) -1: [----------] 8 tests from NBlibTest (26 ms total) +1: [ OK ] NBlibTest.shiftForcesAreCorrect (32 ms) +1: [----------] 8 tests from NBlibTest (34 ms total) 1: 1: [----------] 1 test from Kernels 1: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -85034,8 +85092,8 @@ 1: 1: [----------] 1 test from LinearChainDataFixture 1: [ RUN ] LinearChainDataFixture.Multithreading -1: [ OK ] LinearChainDataFixture.Multithreading (41 ms) -1: [----------] 1 test from LinearChainDataFixture (41 ms total) +1: [ OK ] LinearChainDataFixture.Multithreading (0 ms) +1: [----------] 1 test from LinearChainDataFixture (0 ms total) 1: 1: [----------] 2 tests from ListedShims 1: [ RUN ] ListedShims.ParameterConversion @@ -85115,9 +85173,9 @@ 1: [----------] 1 test from ListedTransformations (0 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 44 tests from 22 test suites ran. (73 ms total) +1: [==========] 44 tests from 22 test suites ran. (38 ms total) 1: [ PASSED ] 44 tests. - 1/81 Test #1: NbLibListedForcesTests ......................... Passed 0.18 sec + 1/81 Test #1: NbLibListedForcesTests ......................... Passed 0.07 sec test 2 Start 2: NbLibSamplesTestArgon @@ -85128,7 +85186,7 @@ 2: final forces on particle 0: x -0.412988 y -1.098243 z -0.113189 2: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 2: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 2/81 Test #2: NbLibSamplesTestArgon .......................... Passed 0.01 sec + 2/81 Test #2: NbLibSamplesTestArgon .......................... Passed 0.02 sec test 3 Start 3: NbLibSamplesTestMethaneWater @@ -85137,7 +85195,7 @@ 3: Test timeout computed to be: 1500 3: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 3: final position of particle 9: x 77.358372 y 5.325207 z -80.600064 - 3/81 Test #3: NbLibSamplesTestMethaneWater ................... Passed 0.08 sec + 3/81 Test #3: NbLibSamplesTestMethaneWater ................... Passed 0.02 sec test 4 Start 4: NbLibUtilTests @@ -85190,7 +85248,7 @@ 4: [----------] Global test environment tear-down 4: [==========] 16 tests from 2 test suites ran. (0 ms total) 4: [ PASSED ] 16 tests. - 4/81 Test #4: NbLibUtilTests ................................. Passed 0.03 sec + 4/81 Test #4: NbLibUtilTests ................................. Passed 0.02 sec test 5 Start 5: NbLibSetupTests @@ -85284,7 +85342,7 @@ 5: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 5: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 5: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -5: [----------] 41 tests from NBlibTest (1 ms total) +5: [----------] 41 tests from NBlibTest (3 ms total) 5: 5: [----------] 14 tests from NbnxmSetupTest 5: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -85323,9 +85381,9 @@ 5: [----------] 1 test from VirialsTest (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 56 tests from 3 test suites ran. (1 ms total) +5: [==========] 56 tests from 3 test suites ran. (3 ms total) 5: [ PASSED ] 56 tests. - 5/81 Test #5: NbLibSetupTests ................................ Passed 0.07 sec + 5/81 Test #5: NbLibSetupTests ................................ Passed 0.04 sec test 6 Start 6: NbLibTprTests @@ -85368,7 +85426,7 @@ 6: Note that mdrun will redetermine rlist based on the actual pair-list setup 6: 6: This run will generate roughly 0 Mb of data -6: [ OK ] TprReaderTest.SimDBTprIsCreated (50 ms) +6: [ OK ] TprReaderTest.SimDBTprIsCreated (12 ms) 6: [ RUN ] TprReaderTest.Spc2Reads 6: 6: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -85411,7 +85469,7 @@ 6: Note that mdrun will redetermine rlist based on the actual pair-list setup 6: 6: This run will generate roughly 0 Mb of data -6: [ OK ] TprReaderTest.Spc2Reads (19 ms) +6: [ OK ] TprReaderTest.Spc2Reads (8 ms) 6: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 6: 6: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -85445,7 +85503,7 @@ 6: Note that mdrun will redetermine rlist based on the actual pair-list setup 6: 6: This run will generate roughly 0 Mb of data -6: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (16 ms) +6: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms) 6: [ RUN ] TprReaderTest.FCfromTprDataWorks 6: 6: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -85479,13 +85537,13 @@ 6: Note that mdrun will redetermine rlist based on the actual pair-list setup 6: 6: This run will generate roughly 0 Mb of data -6: [ OK ] TprReaderTest.FCfromTprDataWorks (19 ms) -6: [----------] 4 tests from TprReaderTest (106 ms total) +6: [ OK ] TprReaderTest.FCfromTprDataWorks (7 ms) +6: [----------] 4 tests from TprReaderTest (36 ms total) 6: 6: [----------] Global test environment tear-down -6: [==========] 4 tests from 1 test suite ran. (121 ms total) +6: [==========] 4 tests from 1 test suite ran. (51 ms total) 6: [ PASSED ] 4 tests. - 6/81 Test #6: NbLibTprTests .................................. Passed 0.16 sec + 6/81 Test #6: NbLibTprTests .................................. Passed 0.07 sec test 7 Start 7: NbLibIntegrationTests @@ -85496,7 +85554,7 @@ 7: [----------] Global test environment set-up. 7: [----------] 20 tests from NBlibTest 7: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute -7: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) +7: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (1 ms) 7: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 7: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 7: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect @@ -85510,7 +85568,7 @@ 7: [ RUN ] NBlibTest.CanIntegrateSystem 7: [ OK ] NBlibTest.CanIntegrateSystem (0 ms) 7: [ RUN ] NBlibTest.UpdateChangesForces -7: [ OK ] NBlibTest.UpdateChangesForces (0 ms) +7: [ OK ] NBlibTest.UpdateChangesForces (1 ms) 7: [ RUN ] NBlibTest.ArgonOplsaForcesAreCorrect 7: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (0 ms) 7: [ RUN ] NBlibTest.ArgonGromos43A1ForcesAreCorrect @@ -85535,10 +85593,10 @@ 7: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 7: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 7: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -7: [----------] 20 tests from NBlibTest (3 ms total) +7: [----------] 20 tests from NBlibTest (8 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 20 tests from 1 test suite ran. (3 ms total) +7: [==========] 20 tests from 1 test suite ran. (8 ms total) 7: [ PASSED ] 20 tests. 7/81 Test #7: NbLibIntegrationTests .......................... Passed 0.03 sec test 8 @@ -85587,7 +85645,7 @@ 9: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 9: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 9: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -9: [----------] 10 tests from InteractiveTestHelperTest (1 ms total) +9: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) 9: 9: [----------] 34 tests from ReferenceDataTest 9: [ RUN ] ReferenceDataTest.HandlesSimpleData @@ -85627,7 +85685,7 @@ 9: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 9: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType -9: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (8 ms) +9: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 9: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings @@ -85658,7 +85716,7 @@ 9: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 9: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 9: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -9: [----------] 34 tests from ReferenceDataTest (10 ms total) +9: [----------] 34 tests from ReferenceDataTest (6 ms total) 9: 9: [----------] 7 tests from FloatingPointDifferenceTest 9: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -85697,12 +85755,12 @@ 9: [ OK ] XvgTests.CheckExtra (0 ms) 9: [ RUN ] XvgTests.ReadIncorrect 9: [ OK ] XvgTests.ReadIncorrect (0 ms) -9: [----------] 4 tests from XvgTests (0 ms total) +9: [----------] 4 tests from XvgTests (1 ms total) 9: 9: [----------] Global test environment tear-down 9: [==========] 59 tests from 5 test suites ran. (12 ms total) 9: [ PASSED ] 59 tests. - 9/81 Test #9: TestUtilsUnitTests ............................. Passed 0.05 sec + 9/81 Test #9: TestUtilsUnitTests ............................. Passed 0.03 sec test 10 Start 10: TestUtilsMpiUnitTests @@ -85713,13 +85771,13 @@ 10: [----------] Global test environment set-up. 10: [----------] 1 test from MpiSelfTest 10: [ RUN ] MpiSelfTest.Runs -10: [ OK ] MpiSelfTest.Runs (27 ms) -10: [----------] 1 test from MpiSelfTest (27 ms total) +10: [ OK ] MpiSelfTest.Runs (0 ms) +10: [----------] 1 test from MpiSelfTest (0 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 1 test from 1 test suite ran. (27 ms total) +10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/81 Test #10: TestUtilsMpiUnitTests .......................... Passed 0.05 sec +10/81 Test #10: TestUtilsMpiUnitTests .......................... Passed 0.02 sec test 11 Start 11: UtilityUnitTests @@ -86370,10 +86428,10 @@ 11: [ RUN ] LoggerTest.LogsToMultipleStreams 11: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 11: [ RUN ] LoggerTest.LogsToMultipleFiles -11: [ OK ] LoggerTest.LogsToMultipleFiles (8 ms) +11: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 11: [ RUN ] LoggerTest.LogsToStreamAndFile 11: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -11: [----------] 7 tests from LoggerTest (8 ms total) +11: [----------] 7 tests from LoggerTest (0 ms total) 11: 11: [----------] 4 tests from MDModulesNotifierTest 11: [ RUN ] MDModulesNotifierTest.AddConsumer @@ -86684,12 +86742,12 @@ 11: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 386 tests from 61 test suites ran. (12 ms total) +11: [==========] 386 tests from 61 test suites ran. (10 ms total) 11: [ PASSED ] 386 tests. 11: 11: YOU HAVE 1 DISABLED TEST 11: -11/81 Test #11: UtilityUnitTests ............................... Passed 0.06 sec +11/81 Test #11: UtilityUnitTests ............................... Passed 0.05 sec test 12 Start 12: UtilityMpiUnitTests @@ -86700,15 +86758,15 @@ 12: [----------] Global test environment set-up. 12: [----------] 2 tests from PhysicalNodeCommunicatorTest 12: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -12: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (16 ms) +12: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 12: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -12: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (19 ms) -12: [----------] 2 tests from PhysicalNodeCommunicatorTest (35 ms total) +12: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) +12: [----------] 2 tests from PhysicalNodeCommunicatorTest (1 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 2 tests from 1 test suite ran. (35 ms total) +12: [==========] 2 tests from 1 test suite ran. (1 ms total) 12: [ PASSED ] 2 tests. -12/81 Test #12: UtilityMpiUnitTests ............................ Passed 0.06 sec +12/81 Test #12: UtilityMpiUnitTests ............................ Passed 0.02 sec test 13 Start 13: GmxlibTests @@ -86862,12 +86920,12 @@ 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -13: [----------] 72 tests from NBInteraction/NonbondedFepTest (14 ms total) +13: [----------] 72 tests from NBInteraction/NonbondedFepTest (13 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 72 tests from 1 test suite ran. (14 ms total) +13: [==========] 72 tests from 1 test suite ran. (13 ms total) 13: [ PASSED ] 72 tests. -13/81 Test #13: GmxlibTests .................................... Passed 0.04 sec +13/81 Test #13: GmxlibTests .................................... Passed 0.05 sec test 14 Start 14: MdlibUnitTest @@ -86898,10 +86956,10 @@ 14: 14: [----------] 2 tests from PrEbinTest 14: [ RUN ] PrEbinTest.HandlesAverages -14: [ OK ] PrEbinTest.HandlesAverages (0 ms) +14: [ OK ] PrEbinTest.HandlesAverages (2 ms) 14: [ RUN ] PrEbinTest.HandlesEmptyAverages 14: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -14: [----------] 2 tests from PrEbinTest (0 ms total) +14: [----------] 2 tests from PrEbinTest (3 ms total) 14: 14: [----------] 3 tests from EnergyDriftTracker 14: [ RUN ] EnergyDriftTracker.emptyWorks @@ -86972,12 +87030,12 @@ 14: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms) 14: [ RUN ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful 14: [ OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms) -14: [----------] 13 tests from UpdateGroupsTest (0 ms total) +14: [----------] 13 tests from UpdateGroupsTest (1 ms total) 14: 14: [----------] 1 test from UpdateGroupsCog 14: [ RUN ] UpdateGroupsCog.ComputesCogs 14: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) -14: [----------] 1 test from UpdateGroupsCog (4 ms total) +14: [----------] 1 test from UpdateGroupsCog (0 ms total) 14: 14: [----------] 2 tests from WholeMoleculeTransform 14: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole @@ -87012,10 +87070,10 @@ 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (29 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (22 ms) -14: [----------] 14 tests from WithParameters/ConstraintsTest (54 ms total) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms) +14: [----------] 14 tests from WithParameters/ConstraintsTest (16 ms total) 14: 14: [----------] 11 tests from WithParameters/EnergyOutputTest 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 @@ -87023,34 +87081,34 @@ 14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (7 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (4 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 14: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file -14: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (25 ms) +14: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (5 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (17 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (7 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file 14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (5 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 14: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (4 ms) -14: [----------] 11 tests from WithParameters/EnergyOutputTest (78 ms total) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) +14: [----------] 11 tests from WithParameters/EnergyOutputTest (19 ms total) 14: 14: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 14: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -87195,9 +87253,9 @@ 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (9 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (33 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -87205,18 +87263,18 @@ 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (9 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (7 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (10 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (11 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) -14: [----------] 16 tests from WithParameters/LeapFrogTest (87 ms total) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) +14: [----------] 16 tests from WithParameters/LeapFrogTest (14 ms total) 14: 14: [----------] 13 tests from WithParameters/SettleTest 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -87240,17 +87298,17 @@ 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (1 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (2 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -14: [----------] 13 tests from WithParameters/SettleTest (6 ms total) +14: [----------] 13 tests from WithParameters/SettleTest (5 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 155 tests from 17 test suites ran. (235 ms total) +14: [==========] 155 tests from 17 test suites ran. (63 ms total) 14: [ PASSED ] 155 tests. -14/81 Test #14: MdlibUnitTest .................................. Passed 0.29 sec +14/81 Test #14: MdlibUnitTest .................................. Passed 0.10 sec test 15 Start 15: AwhTest @@ -87275,22 +87333,22 @@ 15: 15: [----------] 1 test from biasGridTest 15: [ RUN ] biasGridTest.neighborhood -15: [ OK ] biasGridTest.neighborhood (0 ms) -15: [----------] 1 test from biasGridTest (0 ms total) +15: [ OK ] biasGridTest.neighborhood (2 ms) +15: [----------] 1 test from biasGridTest (2 ms total) 15: 15: [----------] 1 test from BiasSharingTest 15: [ RUN ] BiasSharingTest.SharingWorks -15: [ OK ] BiasSharingTest.SharingWorks (78 ms) -15: [----------] 1 test from BiasSharingTest (78 ms total) +15: [ OK ] BiasSharingTest.SharingWorks (1 ms) +15: [----------] 1 test from BiasSharingTest (1 ms total) 15: 15: [----------] 1 test from BiasFepLambdaStateTest 15: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -15: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) -15: [----------] 1 test from BiasFepLambdaStateTest (1 ms total) +15: [ OK ] BiasFepLambdaStateTest.DetectsCovering (3 ms) +15: [----------] 1 test from BiasFepLambdaStateTest (3 ms total) 15: 15: [----------] 8 tests from WithParameters/BiasTest 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/0 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (0 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (3 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/1 15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/2 @@ -87305,7 +87363,7 @@ 15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/7 15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/7 (0 ms) -15: [----------] 8 tests from WithParameters/BiasTest (1 ms total) +15: [----------] 8 tests from WithParameters/BiasTest (6 ms total) 15: 15: [----------] 2 tests from WithParameters/BiasStateTest 15: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -87316,19 +87374,19 @@ 15: 15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (15 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (8 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (7 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (8 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (11 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (8 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (11 ms) -15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (47 ms total) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (7 ms) +15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (34 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 21 tests from 8 test suites ran. (130 ms total) +15: [==========] 21 tests from 8 test suites ran. (50 ms total) 15: [ PASSED ] 21 tests. -15/81 Test #15: AwhTest ........................................ Passed 0.16 sec +15/81 Test #15: AwhTest ........................................ Passed 0.07 sec test 16 Start 16: DensityFittingAppliedForcesUnitTest @@ -87383,12 +87441,12 @@ 16: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 16: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 16: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) -16: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) +16: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 18 tests from 4 test suites ran. (1 ms total) +16: [==========] 18 tests from 4 test suites ran. (2 ms total) 16: [ PASSED ] 18 tests. -16/81 Test #16: DensityFittingAppliedForcesUnitTest ............ Passed 0.03 sec +16/81 Test #16: DensityFittingAppliedForcesUnitTest ............ Passed 0.02 sec test 17 Start 17: QMMMAppliedForcesUnitTest @@ -87432,7 +87490,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) -17: Setting the LD random seed to 354679787 +17: Setting the LD random seed to 234356717 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -87443,7 +87501,7 @@ 17: There are: 4 Water residues 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (2 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (6 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -87467,7 +87525,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) -17: Setting the LD random seed to -201326593 +17: Setting the LD random seed to -84705285 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -87478,7 +87536,7 @@ 17: There are: 4 Water residues 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (6 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (5 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -87502,7 +87560,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) -17: Setting the LD random seed to -37879841 +17: Setting the LD random seed to -16791673 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -87513,7 +87571,7 @@ 17: There are: 4 Water residues 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (6 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (5 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -87537,7 +87595,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) -17: Setting the LD random seed to -939921425 +17: Setting the LD random seed to -8430849 17: 17: Generated 2145 of the 2145 non-bonded parameter combinations 17: @@ -87557,7 +87615,7 @@ 17: Note that mdrun will redetermine rlist based on the actual pair-list setup 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (15 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (18 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -87592,7 +87650,7 @@ 17: There were 5 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) -17: Setting the LD random seed to -328303059 +17: Setting the LD random seed to -302383209 17: 17: Generated 2145 of the 2145 non-bonded parameter combinations 17: @@ -87637,7 +87695,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) -17: Setting the LD random seed to 1904213496 +17: Setting the LD random seed to 2130696163 17: 17: Generated 3 of the 6 non-bonded parameter combinations 17: @@ -87649,8 +87707,8 @@ 17: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (6 ms) -17: [----------] 7 tests from QMMMTopologyPreprocessorTest (53 ms total) +17: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (4 ms) +17: [----------] 7 tests from QMMMTopologyPreprocessorTest (57 ms total) 17: 17: [----------] 9 tests from QMMMOptionsTest 17: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -87671,7 +87729,7 @@ 17: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 17: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 17: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -17: [----------] 9 tests from QMMMOptionsTest (0 ms total) +17: [----------] 9 tests from QMMMOptionsTest (1 ms total) 17: 17: [----------] 1 test from QMMMForceProviderTest 17: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -87684,9 +87742,9 @@ 17: [----------] 1 test from QMMMTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 21 tests from 5 test suites ran. (54 ms total) +17: [==========] 21 tests from 5 test suites ran. (60 ms total) 17: [ PASSED ] 21 tests. -17/81 Test #17: QMMMAppliedForcesUnitTest ...................... Passed 0.09 sec +17/81 Test #17: QMMMAppliedForcesUnitTest ...................... Passed 0.08 sec test 18 Start 18: AppliedForcesUnitTest @@ -87765,7 +87823,7 @@ 19: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/23 19: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -19: [----------] 24 tests from Bond/ListedForcesTest (1 ms total) +19: [----------] 24 tests from Bond/ListedForcesTest (5 ms total) 19: 19: [----------] 33 tests from Angle/ListedForcesTest 19: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -87793,7 +87851,7 @@ 19: [ RUN ] Angle/ListedForcesTest.Ifunc/11 19: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/12 -19: [ OK ] Angle/ListedForcesTest.Ifunc/12 (4 ms) +19: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/13 19: [ OK ] Angle/ListedForcesTest.Ifunc/13 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/14 @@ -87834,7 +87892,7 @@ 19: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/32 19: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -19: [----------] 33 tests from Angle/ListedForcesTest (6 ms total) +19: [----------] 33 tests from Angle/ListedForcesTest (7 ms total) 19: 19: [----------] 18 tests from Dihedral/ListedForcesTest 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -87873,7 +87931,7 @@ 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -19: [----------] 18 tests from Dihedral/ListedForcesTest (1 ms total) +19: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) 19: 19: [----------] 12 tests from Polarize/ListedForcesTest 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -87900,11 +87958,11 @@ 19: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 19: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -19: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total) +19: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) 19: 19: [----------] 18 tests from Restraints/ListedForcesTest 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 -19: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (4 ms) +19: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 19: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 @@ -87939,7 +87997,7 @@ 19: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 19: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -19: [----------] 18 tests from Restraints/ListedForcesTest (5 ms total) +19: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 19: 19: [----------] 3 tests from BondZeroLength/ListedForcesTest 19: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -87984,7 +88042,7 @@ 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -19: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +19: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) 19: 19: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 19: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -88008,9 +88066,9 @@ 19: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 132 tests from 9 test suites ran. (18 ms total) +19: [==========] 132 tests from 9 test suites ran. (27 ms total) 19: [ PASSED ] 132 tests. -19/81 Test #19: ListedForcesTest ............................... Passed 0.07 sec +19/81 Test #19: ListedForcesTest ............................... Passed 0.06 sec test 20 Start 20: NbnxmTests @@ -88061,7 +88119,7 @@ 20: [----------] Global test environment tear-down 20: [==========] 18 tests from 1 test suite ran. (0 ms total) 20: [ PASSED ] 18 tests. -20/81 Test #20: NbnxmTests ..................................... Passed 0.03 sec +20/81 Test #20: NbnxmTests ..................................... Passed 0.02 sec test 21 Start 21: CommandLineUnitTests @@ -88076,8 +88134,8 @@ 21: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 21: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 21: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -21: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -21: [----------] 3 tests from CommandLineHelpModuleTest (0 ms total) +21: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) +21: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total) 21: 21: [----------] 7 tests from CommandLineHelpWriterTest 21: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -88094,7 +88152,7 @@ 21: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 21: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 21: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -21: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) +21: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 21: 21: [----------] 6 tests from CommandLineModuleManagerTest 21: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -88138,7 +88196,7 @@ 21: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 21: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 21: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) -21: [----------] 13 tests from CommandLineParserTest (0 ms total) +21: [----------] 13 tests from CommandLineParserTest (1 ms total) 21: 21: [----------] 6 tests from CommandLineProgramContextTest 21: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -88209,12 +88267,12 @@ 21: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 21: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 21: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -21: [----------] 22 tests from ParseCommonArgsTest (0 ms total) +21: [----------] 22 tests from ParseCommonArgsTest (2 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 60 tests from 7 test suites ran. (3 ms total) +21: [==========] 60 tests from 7 test suites ran. (8 ms total) 21: [ PASSED ] 60 tests. -21/81 Test #21: CommandLineUnitTests ........................... Passed 0.04 sec +21/81 Test #21: CommandLineUnitTests ........................... Passed 0.03 sec test 22 Start 22: DomDecTests @@ -88261,19 +88319,19 @@ 23: [----------] Global test environment set-up. 23: [----------] 4 tests from HaloExchangeTest 23: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (36 ms) +23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) 23: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (67 ms) +23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 23: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (35 ms) +23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 23: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (43 ms) -23: [----------] 4 tests from HaloExchangeTest (184 ms total) +23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) +23: [----------] 4 tests from HaloExchangeTest (1 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 4 tests from 1 test suite ran. (184 ms total) +23: [==========] 4 tests from 1 test suite ran. (2 ms total) 23: [ PASSED ] 4 tests. -23/81 Test #23: DomDecMpiTests ................................. Passed 0.23 sec +23/81 Test #23: DomDecMpiTests ................................. Passed 0.04 sec test 24 Start 24: EwaldUnitTests @@ -88299,7 +88357,7 @@ 24: 24: [----------] 108 tests from Pme_SplineAndSpreadTest 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (169 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (4 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -88311,13 +88369,13 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (4 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -88329,11 +88387,11 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -88347,9 +88405,9 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline @@ -88369,7 +88427,7 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -88387,7 +88445,7 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (5 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -88401,9 +88459,9 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (9 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline @@ -88457,7 +88515,7 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (0 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline @@ -88469,7 +88527,7 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline @@ -88489,7 +88547,7 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread @@ -88503,7 +88561,7 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread @@ -88511,10 +88569,10 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -24: [----------] 108 tests from Pme_SplineAndSpreadTest (289 ms total) +24: [----------] 108 tests from Pme_SplineAndSpreadTest (103 ms total) 24: 24: [----------] 64 tests from Pme_SolveTest 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -88530,7 +88588,7 @@ 24: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (1 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ @@ -88596,7 +88654,7 @@ 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy -24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (1 ms) +24: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -88773,7 +88831,7 @@ 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) -24: [----------] 64 tests from Pme_SolveTest (10 ms total) +24: [----------] 64 tests from Pme_SolveTest (8 ms total) 24: 24: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ @@ -88855,7 +88913,7 @@ 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy -24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (5 ms) +24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -88904,7 +88962,7 @@ 24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) -24: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (8 ms total) +24: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (2 ms total) 24: 24: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ @@ -88938,7 +88996,7 @@ 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy -24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (1 ms) +24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -89035,7 +89093,7 @@ 24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) -24: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (5 ms total) +24: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (4 ms total) 24: 24: [----------] 64 tests from PmeDiffEps_SolveTest 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -89163,9 +89221,9 @@ 24: 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (2 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (1 ms) +24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 24: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 24: Test is being skipped because: @@ -89294,7 +89352,7 @@ 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) -24: [----------] 64 tests from PmeDiffEps_SolveTest (10 ms total) +24: [----------] 64 tests from PmeDiffEps_SolveTest (7 ms total) 24: 24: [----------] 72 tests from Pme_GatherTest 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -89384,7 +89442,7 @@ 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms -24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (3 ms) +24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom @@ -89441,7 +89499,7 @@ 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -24: [----------] 72 tests from Pme_GatherTest (14 ms total) +24: [----------] 72 tests from Pme_GatherTest (8 ms total) 24: 24: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -89458,15 +89516,15 @@ 24: 24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (3 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 @@ -89480,7 +89538,7 @@ 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 @@ -89502,13 +89560,13 @@ 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (25 ms total) +24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (21 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 407 tests from 9 test suites ran. (367 ms total) +24: [==========] 407 tests from 9 test suites ran. (158 ms total) 24: [ PASSED ] 311 tests. 24: [ SKIPPED ] 96 tests, listed below: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -89607,7 +89665,7 @@ 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -24/81 Test #24: EwaldUnitTests ................................. Passed 0.45 sec +24/81 Test #24: EwaldUnitTests ................................. Passed 0.20 sec test 25 Start 25: FFTUnitTests @@ -89618,10 +89676,10 @@ 25: [----------] Global test environment set-up. 25: [----------] 2 tests from ManyFFTTest 25: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -25: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (25 ms) +25: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) 25: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -25: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (16 ms) -25: [----------] 2 tests from ManyFFTTest (42 ms total) +25: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (7 ms) +25: [----------] 2 tests from ManyFFTTest (12 ms total) 25: 25: [----------] 1 test from FFTTest 25: [ RUN ] FFTTest.Real2DLength18_15Test @@ -89636,9 +89694,9 @@ 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (5 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -89646,22 +89704,22 @@ 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (1 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (3 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (2 ms) -25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (11 ms total) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (4 ms) +25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (14 ms total) 25: 25: [----------] 2 tests from Works/ParameterizedFFTTest3D 25: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (7 ms) +25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 25: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (3 ms) -25: [----------] 2 tests from Works/ParameterizedFFTTest3D (11 ms total) +25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) +25: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 15 tests from 4 test suites ran. (68 ms total) +25: [==========] 15 tests from 4 test suites ran. (31 ms total) 25: [ PASSED ] 15 tests. -25/81 Test #25: FFTUnitTests ................................... Passed 0.12 sec +25/81 Test #25: FFTUnitTests ................................... Passed 0.06 sec test 26 Start 26: GpuUtilsUnitTests @@ -89865,9 +89923,9 @@ 26: [----------] 4 tests from AllocatorTest/3 (0 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 64 tests from 22 test suites ran. (0 ms total) +26: [==========] 64 tests from 22 test suites ran. (1 ms total) 26: [ PASSED ] 64 tests. -26/81 Test #26: GpuUtilsUnitTests .............................. Passed 0.07 sec +26/81 Test #26: GpuUtilsUnitTests .............................. Passed 0.04 sec test 27 Start 27: HardwareUnitTests @@ -89883,14 +89941,14 @@ 27: 27: [----------] 4 tests from HardwareTopologyTest 27: [ RUN ] HardwareTopologyTest.Execute -27: [ OK ] HardwareTopologyTest.Execute (8 ms) +27: [ OK ] HardwareTopologyTest.Execute (14 ms) 27: [ RUN ] HardwareTopologyTest.HwlocExecute -27: [ OK ] HardwareTopologyTest.HwlocExecute (7 ms) +27: [ OK ] HardwareTopologyTest.HwlocExecute (14 ms) 27: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -27: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (16 ms) +27: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (12 ms) 27: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -27: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (17 ms) -27: [----------] 4 tests from HardwareTopologyTest (59 ms total) +27: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (10 ms) +27: [----------] 4 tests from HardwareTopologyTest (52 ms total) 27: 27: [----------] 1 test from DevicesManagerTest 27: [ RUN ] DevicesManagerTest.Serialization @@ -89899,7 +89957,7 @@ 27: 27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (11 ms) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -89908,47 +89966,47 @@ 27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (13 ms total) +27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (4 ms total) 27: 27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (18 ms) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 -27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (1 ms) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 -27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (5 ms) -27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (26 ms total) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) +27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) 27: 27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 27: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (11 ms) +27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 27: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (4 ms) -27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (16 ms total) +27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) +27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 27: 27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 27: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (31 ms) -27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (31 ms total) +27: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 27: 27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 27: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (72 ms) -27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (72 ms total) +27: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 27: 27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 27: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (143 ms) -27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (143 ms total) +27: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 21 tests from 9 test suites ran. (363 ms total) +27: [==========] 21 tests from 9 test suites ran. (67 ms total) 27: [ PASSED ] 21 tests. -27/81 Test #27: HardwareUnitTests .............................. Passed 0.40 sec +27/81 Test #27: HardwareUnitTests .............................. Passed 0.09 sec test 28 Start 28: MathUnitTests @@ -90028,7 +90086,7 @@ 28: [ RUN ] DensitySimilarityTest.InnerProductGradientIsCorrect 28: [ OK ] DensitySimilarityTest.InnerProductGradientIsCorrect (0 ms) 28: [ RUN ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch -28: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (8 ms) +28: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (0 ms) 28: [ RUN ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch 28: [ OK ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch (0 ms) 28: [ RUN ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect @@ -90040,14 +90098,14 @@ 28: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 28: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -28: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (24 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (30 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -28: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (24 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (22 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) -28: [----------] 12 tests from DensitySimilarityTest (57 ms total) +28: [----------] 12 tests from DensitySimilarityTest (55 ms total) 28: 28: [----------] 6 tests from StructureSimilarityTest 28: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -90126,7 +90184,7 @@ 28: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 28: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 28: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -28: [----------] 21 tests from FunctionTest (0 ms total) +28: [----------] 21 tests from FunctionTest (1 ms total) 28: 28: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char 28: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -90671,12 +90729,12 @@ 28: [ OK ] RVecTest.MoveConstructorWorks (0 ms) 28: [ RUN ] RVecTest.MoveAssignmentWorks 28: [ OK ] RVecTest.MoveAssignmentWorks (0 ms) -28: [----------] 39 tests from RVecTest (31 ms total) +28: [----------] 39 tests from RVecTest (0 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 301 tests from 38 test suites ran. (91 ms total) +28: [==========] 301 tests from 38 test suites ran. (59 ms total) 28: [ PASSED ] 301 tests. -28/81 Test #28: MathUnitTests .................................. Passed 0.13 sec +28/81 Test #28: MathUnitTests .................................. Passed 0.09 sec test 29 Start 29: MdrunUtilityUnitTests @@ -90714,20 +90772,20 @@ 29: NOTE: Affinity setting failed. 29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 29: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (10 ms) +29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 29: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced -29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (3 ms) +29: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 29: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads -29: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (6 ms) +29: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 29: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 29: NOTE: Affinity setting for 1/2 threads failed. -29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (5 ms) -29: [----------] 17 tests from ThreadAffinityTest (27 ms total) +29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) +29: [----------] 17 tests from ThreadAffinityTest (4 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 17 tests from 1 test suite ran. (27 ms total) +29: [==========] 17 tests from 1 test suite ran. (4 ms total) 29: [ PASSED ] 17 tests. -29/81 Test #29: MdrunUtilityUnitTests .......................... Passed 0.06 sec +29/81 Test #29: MdrunUtilityUnitTests .......................... Passed 0.02 sec test 30 Start 30: MdrunUtilityMpiUnitTests @@ -90738,40 +90796,40 @@ 30: [----------] Global test environment set-up. 30: [----------] 6 tests from ThreadAffinityMultiRankTest 30: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -30: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (86 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (2 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -30: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (131 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (2 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -30: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (159 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -30: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (44 ms) +30: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (147 ms) +30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (112 ms) -30: [----------] 6 tests from ThreadAffinityMultiRankTest (682 ms total) +30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (1 ms) +30: [----------] 6 tests from ThreadAffinityMultiRankTest (8 ms total) 30: 30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly (67 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly (1 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly (91 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly (1 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (52 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (1 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (95 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (1 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (56 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (1 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (88 ms) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (13 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly -30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (104 ms) -30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (556 ms total) +30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (1 ms) +30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (21 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 13 tests from 2 test suites ran. (1238 ms total) +30: [==========] 13 tests from 2 test suites ran. (30 ms total) 30: [ PASSED ] 13 tests. -30/81 Test #30: MdrunUtilityMpiUnitTests ....................... Passed 1.28 sec +30/81 Test #30: MdrunUtilityMpiUnitTests ....................... Passed 0.05 sec test 31 Start 31: MDSpanTests @@ -90868,7 +90926,7 @@ 31: [----------] Global test environment tear-down 31: [==========] 32 tests from 7 test suites ran. (0 ms total) 31: [ PASSED ] 32 tests. -31/81 Test #31: MDSpanTests .................................... Passed 0.03 sec +31/81 Test #31: MDSpanTests .................................... Passed 0.02 sec test 32 Start 32: MdtypesUnitTest @@ -90890,10 +90948,10 @@ 32: 32: [----------] 2 tests from CheckpointDataTest 32: [ RUN ] CheckpointDataTest.SingleDataTest -32: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) +32: [ OK ] CheckpointDataTest.SingleDataTest (1 ms) 32: [ RUN ] CheckpointDataTest.MultiDataTest -32: [ OK ] CheckpointDataTest.MultiDataTest (10 ms) -32: [----------] 2 tests from CheckpointDataTest (11 ms total) +32: [ OK ] CheckpointDataTest.MultiDataTest (7 ms) +32: [----------] 2 tests from CheckpointDataTest (8 ms total) 32: 32: [----------] 7 tests from ForceBuffers 32: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -90927,7 +90985,7 @@ 32: 32: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest 32: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks1 -32: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks1 (0 ms) +32: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks1 (2 ms) 32: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks2 32: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks2 (0 ms) 32: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseSimply/numSubscribers0numRanks3 @@ -91046,7 +91104,7 @@ 32: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 32: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 32: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -32: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) +32: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (5 ms total) 32: 32: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 32: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -91082,9 +91140,9 @@ 32: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 93 tests from 6 test suites ran. (12 ms total) +32: [==========] 93 tests from 6 test suites ran. (15 ms total) 32: [ PASSED ] 93 tests. -32/81 Test #32: MdtypesUnitTest ................................ Passed 0.05 sec +32/81 Test #32: MdtypesUnitTest ................................ Passed 0.04 sec test 33 Start 33: OnlineHelpUnitTests @@ -91147,12 +91205,12 @@ 33: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 33: [ RUN ] HelpWriterContextTest.FormatsTitles 33: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -33: [----------] 11 tests from HelpWriterContextTest (0 ms total) +33: [----------] 11 tests from HelpWriterContextTest (1 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 22 tests from 4 test suites ran. (1 ms total) +33: [==========] 22 tests from 4 test suites ran. (2 ms total) 33: [ PASSED ] 22 tests. -33/81 Test #33: OnlineHelpUnitTests ............................ Passed 0.05 sec +33/81 Test #33: OnlineHelpUnitTests ............................ Passed 0.02 sec test 34 Start 34: OptionsUnitTests @@ -91438,9 +91496,9 @@ 34: [----------] 7 tests from TreeValueSupportTest (0 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 111 tests from 18 test suites ran. (2 ms total) +34: [==========] 111 tests from 18 test suites ran. (6 ms total) 34: [ PASSED ] 111 tests. -34/81 Test #34: OptionsUnitTests ............................... Passed 0.05 sec +34/81 Test #34: OptionsUnitTests ............................... Passed 0.03 sec test 35 Start 35: PbcutilUnitTest @@ -91528,12 +91586,12 @@ 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -35: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (2 ms total) +35: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (7 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 33 tests from 5 test suites ran. (2 ms total) +35: [==========] 33 tests from 5 test suites ran. (8 ms total) 35: [ PASSED ] 33 tests. -35/81 Test #35: PbcutilUnitTest ................................ Passed 0.04 sec +35/81 Test #35: PbcutilUnitTest ................................ Passed 0.03 sec test 36 Start 36: RandomUnitTests @@ -91597,8 +91655,8 @@ 36: 36: [----------] 1 test from TabulatedNormalDistributionTableTest 36: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties -36: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (0 ms) -36: [----------] 1 test from TabulatedNormalDistributionTableTest (0 ms total) +36: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (1 ms) +36: [----------] 1 test from TabulatedNormalDistributionTableTest (1 ms total) 36: 36: [----------] 6 tests from ThreeFry2x64Test 36: [ RUN ] ThreeFry2x64Test.Logical @@ -91661,9 +91719,9 @@ 36: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 44 tests from 10 test suites ran. (5 ms total) +36: [==========] 44 tests from 10 test suites ran. (4 ms total) 36: [ PASSED ] 44 tests. -36/81 Test #36: RandomUnitTests ................................ Passed 0.04 sec +36/81 Test #36: RandomUnitTests ................................ Passed 0.03 sec test 37 Start 37: RestraintTests @@ -91680,7 +91738,7 @@ 37: [----------] Global test environment tear-down 37: [==========] 1 test from 1 test suite ran. (0 ms total) 37: [ PASSED ] 1 test. -37/81 Test #37: RestraintTests ................................. Passed 0.04 sec +37/81 Test #37: RestraintTests ................................. Passed 0.02 sec test 38 Start 38: TableUnitTests @@ -91691,26 +91749,26 @@ 38: [----------] Global test environment set-up. 38: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 38: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -38: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) +38: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 38: [ RUN ] SplineTableTest/0.Sinc 38: [ OK ] SplineTableTest/0.Sinc (0 ms) 38: [ RUN ] SplineTableTest/0.LJ12 -38: [ OK ] SplineTableTest/0.LJ12 (14 ms) +38: [ OK ] SplineTableTest/0.LJ12 (15 ms) 38: [ RUN ] SplineTableTest/0.PmeCorrection -38: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) +38: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 38: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 38: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 38: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 38: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 38: [ RUN ] SplineTableTest/0.TwoFunctions -38: [ OK ] SplineTableTest/0.TwoFunctions (24 ms) +38: [ OK ] SplineTableTest/0.TwoFunctions (25 ms) 38: [ RUN ] SplineTableTest/0.ThreeFunctions -38: [ OK ] SplineTableTest/0.ThreeFunctions (24 ms) +38: [ OK ] SplineTableTest/0.ThreeFunctions (20 ms) 38: [ RUN ] SplineTableTest/0.Simd -38: [ OK ] SplineTableTest/0.Simd (6 ms) +38: [ OK ] SplineTableTest/0.Simd (3 ms) 38: [ RUN ] SplineTableTest/0.SimdTwoFunctions -38: [ OK ] SplineTableTest/0.SimdTwoFunctions (18 ms) -38: [----------] 10 tests from SplineTableTest/0 (89 ms total) +38: [ OK ] SplineTableTest/0.SimdTwoFunctions (14 ms) +38: [----------] 10 tests from SplineTableTest/0 (84 ms total) 38: 38: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 38: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -91718,7 +91776,7 @@ 38: [ RUN ] SplineTableTest/1.Sinc 38: [ OK ] SplineTableTest/1.Sinc (0 ms) 38: [ RUN ] SplineTableTest/1.LJ12 -38: [ OK ] SplineTableTest/1.LJ12 (32 ms) +38: [ OK ] SplineTableTest/1.LJ12 (16 ms) 38: [ RUN ] SplineTableTest/1.PmeCorrection 38: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 38: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput @@ -91726,19 +91784,19 @@ 38: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 38: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 38: [ RUN ] SplineTableTest/1.TwoFunctions -38: [ OK ] SplineTableTest/1.TwoFunctions (55 ms) +38: [ OK ] SplineTableTest/1.TwoFunctions (28 ms) 38: [ RUN ] SplineTableTest/1.ThreeFunctions -38: [ OK ] SplineTableTest/1.ThreeFunctions (58 ms) +38: [ OK ] SplineTableTest/1.ThreeFunctions (28 ms) 38: [ RUN ] SplineTableTest/1.Simd -38: [ OK ] SplineTableTest/1.Simd (9 ms) +38: [ OK ] SplineTableTest/1.Simd (5 ms) 38: [ RUN ] SplineTableTest/1.SimdTwoFunctions -38: [ OK ] SplineTableTest/1.SimdTwoFunctions (51 ms) -38: [----------] 10 tests from SplineTableTest/1 (211 ms total) +38: [ OK ] SplineTableTest/1.SimdTwoFunctions (23 ms) +38: [----------] 10 tests from SplineTableTest/1 (104 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 20 tests from 2 test suites ran. (301 ms total) +38: [==========] 20 tests from 2 test suites ran. (188 ms total) 38: [ PASSED ] 20 tests. -38/81 Test #38: TableUnitTests ................................. Passed 0.33 sec +38/81 Test #38: TableUnitTests ................................. Passed 0.21 sec test 39 Start 39: TaskAssignmentUnitTests @@ -91752,7 +91810,7 @@ 39: [ OK ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork (0 ms) 39: [ RUN ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid 39: [ OK ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid (0 ms) -39: [----------] 2 tests from UserTaskAssignmentStringHandlingTest (0 ms total) +39: [----------] 2 tests from UserTaskAssignmentStringHandlingTest (2 ms total) 39: 39: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest 39: [ RUN ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow @@ -91760,9 +91818,9 @@ 39: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 3 tests from 2 test suites ran. (0 ms total) +39: [==========] 3 tests from 2 test suites ran. (3 ms total) 39: [ PASSED ] 3 tests. -39/81 Test #39: TaskAssignmentUnitTests ........................ Passed 0.03 sec +39/81 Test #39: TaskAssignmentUnitTests ........................ Passed 0.02 sec test 40 Start 40: GmxTimingTests @@ -91781,15 +91839,15 @@ 40: [ RUN ] TimingTest.SubElementNoCountingWorks 40: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 40: [ RUN ] TimingTest.RunWallCycle -40: [ OK ] TimingTest.RunWallCycle (3 ms) +40: [ OK ] TimingTest.RunWallCycle (1 ms) 40: [ RUN ] TimingTest.RunWallCycleSub 40: [ OK ] TimingTest.RunWallCycleSub (0 ms) -40: [----------] 6 tests from TimingTest (3 ms total) +40: [----------] 6 tests from TimingTest (1 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 6 tests from 1 test suite ran. (3 ms total) +40: [==========] 6 tests from 1 test suite ran. (1 ms total) 40: [ PASSED ] 6 tests. -40/81 Test #40: GmxTimingTests ................................. Passed 0.03 sec +40/81 Test #40: GmxTimingTests ................................. Passed 0.02 sec test 41 Start 41: TopologyTest @@ -91869,7 +91927,7 @@ 41: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 41: [ RUN ] StringTableTest.CanCopyToLegacyTable 41: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -41: [----------] 13 tests from StringTableTest (0 ms total) +41: [----------] 13 tests from StringTableTest (1 ms total) 41: 41: [----------] 6 tests from LegacySymtabTest 41: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -91900,9 +91958,9 @@ 41: [----------] 5 tests from TopSortTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 40 tests from 7 test suites ran. (1 ms total) +41: [==========] 40 tests from 7 test suites ran. (2 ms total) 41: [ PASSED ] 40 tests. -41/81 Test #41: TopologyTest ................................... Passed 0.04 sec +41/81 Test #41: TopologyTest ................................... Passed 0.02 sec test 42 Start 42: PullTest @@ -91933,7 +91991,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 8 tests from 1 test suite ran. (0 ms total) 42: [ PASSED ] 8 tests. -42/81 Test #42: PullTest ....................................... Passed 0.05 sec +42/81 Test #42: PullTest ....................................... Passed 0.02 sec test 43 Start 43: SimdUnitTests @@ -92310,7 +92368,7 @@ 43: 43: [----------] 56 tests from SimdMathTest 43: [ RUN ] SimdMathTest.generateTestPointsDouble -43: [ OK ] SimdMathTest.generateTestPointsDouble (5 ms) +43: [ OK ] SimdMathTest.generateTestPointsDouble (0 ms) 43: [ RUN ] SimdMathTest.copysign 43: [ OK ] SimdMathTest.copysign (0 ms) 43: [ RUN ] SimdMathTest.invsqrt @@ -92318,29 +92376,29 @@ 43: [ RUN ] SimdMathTest.maskzInvsqrt 43: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 43: [ RUN ] SimdMathTest.invsqrtPair -43: [ OK ] SimdMathTest.invsqrtPair (0 ms) +43: [ OK ] SimdMathTest.invsqrtPair (1 ms) 43: [ RUN ] SimdMathTest.sqrt -43: [ OK ] SimdMathTest.sqrt (0 ms) +43: [ OK ] SimdMathTest.sqrt (2 ms) 43: [ RUN ] SimdMathTest.sqrtUnsafe 43: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 43: [ RUN ] SimdMathTest.inv -43: [ OK ] SimdMathTest.inv (0 ms) +43: [ OK ] SimdMathTest.inv (2 ms) 43: [ RUN ] SimdMathTest.maskzInv 43: [ OK ] SimdMathTest.maskzInv (0 ms) 43: [ RUN ] SimdMathTest.cbrt -43: [ OK ] SimdMathTest.cbrt (0 ms) +43: [ OK ] SimdMathTest.cbrt (1 ms) 43: [ RUN ] SimdMathTest.invcbrt -43: [ OK ] SimdMathTest.invcbrt (8 ms) +43: [ OK ] SimdMathTest.invcbrt (3 ms) 43: [ RUN ] SimdMathTest.log2 -43: [ OK ] SimdMathTest.log2 (0 ms) +43: [ OK ] SimdMathTest.log2 (1 ms) 43: [ RUN ] SimdMathTest.log -43: [ OK ] SimdMathTest.log (0 ms) +43: [ OK ] SimdMathTest.log (1 ms) 43: [ RUN ] SimdMathTest.exp2 -43: [ OK ] SimdMathTest.exp2 (0 ms) +43: [ OK ] SimdMathTest.exp2 (2 ms) 43: [ RUN ] SimdMathTest.exp2Unsafe 43: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 43: [ RUN ] SimdMathTest.exp -43: [ OK ] SimdMathTest.exp (1 ms) +43: [ OK ] SimdMathTest.exp (3 ms) 43: [ RUN ] SimdMathTest.expUnsafe 43: [ OK ] SimdMathTest.expUnsafe (0 ms) 43: [ RUN ] SimdMathTest.pow @@ -92348,53 +92406,53 @@ 43: [ RUN ] SimdMathTest.powUnsafe 43: [ OK ] SimdMathTest.powUnsafe (0 ms) 43: [ RUN ] SimdMathTest.erf -43: [ OK ] SimdMathTest.erf (0 ms) +43: [ OK ] SimdMathTest.erf (1 ms) 43: [ RUN ] SimdMathTest.erfc -43: [ OK ] SimdMathTest.erfc (8 ms) +43: [ OK ] SimdMathTest.erfc (0 ms) 43: [ RUN ] SimdMathTest.sin -43: [ OK ] SimdMathTest.sin (0 ms) +43: [ OK ] SimdMathTest.sin (1 ms) 43: [ RUN ] SimdMathTest.cos -43: [ OK ] SimdMathTest.cos (0 ms) +43: [ OK ] SimdMathTest.cos (1 ms) 43: [ RUN ] SimdMathTest.tan -43: [ OK ] SimdMathTest.tan (0 ms) +43: [ OK ] SimdMathTest.tan (1 ms) 43: [ RUN ] SimdMathTest.asin 43: [ OK ] SimdMathTest.asin (0 ms) 43: [ RUN ] SimdMathTest.acos -43: [ OK ] SimdMathTest.acos (0 ms) +43: [ OK ] SimdMathTest.acos (1 ms) 43: [ RUN ] SimdMathTest.atan 43: [ OK ] SimdMathTest.atan (0 ms) 43: [ RUN ] SimdMathTest.atan2 43: [ OK ] SimdMathTest.atan2 (0 ms) 43: [ RUN ] SimdMathTest.pmeForceCorrection -43: [ OK ] SimdMathTest.pmeForceCorrection (1 ms) +43: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 43: [ RUN ] SimdMathTest.pmePotentialCorrection 43: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 43: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 43: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy -43: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.sqrtSingleAccuracy 43: [ OK ] SimdMathTest.sqrtSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 43: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.invSingleAccuracy -43: [ OK ] SimdMathTest.invSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.invSingleAccuracy (2 ms) 43: [ RUN ] SimdMathTest.cbrtSingleAccuracy -43: [ OK ] SimdMathTest.cbrtSingleAccuracy (8 ms) +43: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -43: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.log2SingleAccuracy 43: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.logSingleAccuracy 43: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.exp2SingleAccuracy -43: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 43: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.expSingleAccuracy -43: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe -43: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (1 ms) +43: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.powSingleAccuracy 43: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe @@ -92404,13 +92462,13 @@ 43: [ RUN ] SimdMathTest.erfcSingleAccuracy 43: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.sinSingleAccuracy -43: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.cosSingleAccuracy -43: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.tanSingleAccuracy -43: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.asinSingleAccuracy -43: [ OK ] SimdMathTest.asinSingleAccuracy (8 ms) +43: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.acosSingleAccuracy 43: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.atanSingleAccuracy @@ -92418,10 +92476,10 @@ 43: [ RUN ] SimdMathTest.atan2SingleAccuracy 43: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy -43: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 43: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -43: [----------] 56 tests from SimdMathTest (62 ms total) +43: [----------] 56 tests from SimdMathTest (57 ms total) 43: 43: [----------] 1 test from EmptyArrayRefTest 43: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -92494,9 +92552,9 @@ 43: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 247 tests from 19 test suites ran. (63 ms total) +43: [==========] 247 tests from 19 test suites ran. (59 ms total) 43: [ PASSED ] 247 tests. -43/81 Test #43: SimdUnitTests .................................. Passed 0.10 sec +43/81 Test #43: SimdUnitTests .................................. Passed 0.08 sec test 44 Start 44: CompatibilityHelpersTests @@ -92544,7 +92602,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 9 tests from 6 test suites ran. (0 ms total) 44: [ PASSED ] 9 tests. -44/81 Test #44: CompatibilityHelpersTests ...................... Passed 0.03 sec +44/81 Test #44: CompatibilityHelpersTests ...................... Passed 0.01 sec test 45 Start 45: GmxAnaTest @@ -92585,8 +92643,8 @@ 45: gmx chi is deprecated. 45: See https://gitlab.com/gromacs/gromacs/-/issues/4108 if 45: you are interested in preserving it! -45: [ OK ] GmxChiTest.gmxchiWorksWithAll (2919 ms) -45: [----------] 1 test from GmxChiTest (3016 ms total) +45: [ OK ] GmxChiTest.gmxchiWorksWithAll (422 ms) +45: [----------] 1 test from GmxChiTest (466 ms total) 45: 45: [----------] 10 tests from MindistTest 45: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -92600,7 +92658,7 @@ 45: Reading frame 0 time 0.000 Last frame 0 time 0.000 45: Selected 0: 'atom1' 45: Selected 1: 'atom2' -45: [ OK ] MindistTest.mindistWorksWithSingleAtoms (18 ms) +45: [ OK ] MindistTest.mindistWorksWithSingleAtoms (9 ms) 45: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -92624,7 +92682,7 @@ 45: Reading frame 0 time 0.000 Last frame 0 time 0.000 45: Selected 0: 'atom1' 45: Selected 1: 'atom2' -45: [ OK ] MindistTest.mindistDoesNotPickUpContacts (12 ms) +45: [ OK ] MindistTest.mindistDoesNotPickUpContacts (4 ms) 45: [ RUN ] MindistTest.mindistPicksUpContacts 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -92636,7 +92694,7 @@ 45: Reading frame 0 time 0.000 Last frame 0 time 0.000 45: Selected 0: 'atom1' 45: Selected 1: 'atom2' -45: [ OK ] MindistTest.mindistPicksUpContacts (4 ms) +45: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) 45: [ RUN ] MindistTest.ngWorks 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -92710,7 +92768,7 @@ 45: Selected 5: 'atoms123' 45: Special case: making distance matrix between all atoms in group atoms123 45: [ OK ] MindistTest.matrixWorks (0 ms) -45: [----------] 10 tests from MindistTest (37 ms total) +45: [----------] 10 tests from MindistTest (17 ms total) 45: 45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -92727,7 +92785,7 @@ 45: Group 2 ( SOL) has 6 elements 45: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 45: Selected 0: 'System' -45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (9 ms) +45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 45: Group 0 ( System) has 6 elements 45: Group 1 ( Water) has 6 elements @@ -92758,12 +92816,12 @@ 45: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 45: Selected 0: 'System' 45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (0 ms) -45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj (12 ms total) +45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj (3 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 22 tests from 4 test suites ran. (3066 ms total) +45: [==========] 22 tests from 4 test suites ran. (488 ms total) 45: [ PASSED ] 22 tests. -45/81 Test #45: GmxAnaTest ..................................... Passed 3.12 sec +45/81 Test #45: GmxAnaTest ..................................... Passed 0.51 sec test 46 Start 46: GmxPreprocessTests @@ -92774,7 +92832,7 @@ 46: [----------] Global test environment set-up. 46: [----------] 4 tests from GenconfTest 46: [ RUN ] GenconfTest.nbox_Works -46: [ OK ] GenconfTest.nbox_Works (0 ms) +46: [ OK ] GenconfTest.nbox_Works (1 ms) 46: [ RUN ] GenconfTest.nbox_norenumber_Works 46: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 46: [ RUN ] GenconfTest.nbox_dist_Works @@ -92793,7 +92851,7 @@ 46: center of geometry: 1.733667, 1.477000, 0.905167 46: center of geometry: 1.733667, 1.477000, 0.905167 46: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -46: [----------] 4 tests from GenconfTest (1 ms total) +46: [----------] 4 tests from GenconfTest (3 ms total) 46: 46: [----------] 2 tests from GenionTest 46: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -92837,7 +92895,7 @@ 46: Replacing solvent molecule 155 (atom 465) with CL 46: Replacing solvent molecule 99 (atom 297) with CL 46: -46: Setting the LD random seed to 1342150573 +46: Setting the LD random seed to -381747787 46: 46: Generated 331705 of the 331705 non-bonded parameter combinations 46: @@ -92855,7 +92913,7 @@ 46: Will try to add 4 NA ions and 4 CL ions. 46: Select a continuous group of solvent molecules 46: Selected 1: 'Water' -46: [ OK ] GenionTest.HighConcentrationIonPlacement (556 ms) +46: [ OK ] GenionTest.HighConcentrationIonPlacement (282 ms) 46: [ RUN ] GenionTest.NoIonPlacement 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -92881,7 +92939,7 @@ 46: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 46: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 46: No ions to add, will just copy input configuration. -46: Setting the LD random seed to -37818113 +46: Setting the LD random seed to -729842377 46: 46: Generated 331705 of the 331705 non-bonded parameter combinations 46: @@ -92896,8 +92954,8 @@ 46: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 46: 46: This run will generate roughly 0 Mb of data -46: [ OK ] GenionTest.NoIonPlacement (531 ms) -46: [----------] 2 tests from GenionTest (1087 ms total) +46: [ OK ] GenionTest.NoIonPlacement (229 ms) +46: [----------] 2 tests from GenionTest (512 ms total) 46: 46: [----------] 1 test from GenRestrTest 46: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -92984,7 +93042,7 @@ 46: 46: There were 2 notes 46: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) -46: Setting the LD random seed to 1742108767 +46: Setting the LD random seed to -1157663753 46: 46: Generated 10 of the 10 non-bonded parameter combinations 46: @@ -92992,7 +93050,7 @@ 46: 46: Excluding 0 bonded neighbours molecule type 'A' 46: -46: Setting gen_seed to -2027429154 +46: Setting gen_seed to -687866546 46: 46: Velocities were taken from a Maxwell distribution at 300 K 46: Analysing residue names: @@ -93008,8 +93066,8 @@ 46: Note that mdrun will redetermine rlist based on the actual pair-list setup 46: 46: This run will generate roughly 0 Mb of data -46: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (10 ms) -46: [----------] 1 test from GromppDirectiveTest (10 ms total) +46: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (2 ms) +46: [----------] 1 test from GromppDirectiveTest (2 ms total) 46: 46: [----------] 5 tests from InsertMoleculesTest 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -93108,7 +93166,7 @@ 46: Writing generated configuration to /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 46: 46: Output configuration contains 10 atoms in 4 residues -46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (0 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 46: Reading solute configuration 46: Initialising inter-atomic distances... @@ -93143,7 +93201,7 @@ 46: Writing generated configuration to /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 46: 46: Output configuration contains 632 atoms in 212 residues -46: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (29 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 46: Initialising inter-atomic distances... 46: @@ -93179,7 +93237,7 @@ 46: 46: Output configuration contains 6 atoms in 3 residues 46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) -46: [----------] 5 tests from InsertMoleculesTest (33 ms total) +46: [----------] 5 tests from InsertMoleculesTest (6 ms total) 46: 46: [----------] 34 tests from GetIrTest 46: [ RUN ] GetIrTest.HandlesDifferentKindsOfMdpLines @@ -93190,9 +93248,9 @@ 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (4 ms) +46: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) 46: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -46: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (12 ms) +46: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (8 ms) 46: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: @@ -93201,9 +93259,9 @@ 46: 46: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 46: [ RUN ] GetIrTest.RejectsValueWithoutKey -46: [ OK ] GetIrTest.RejectsValueWithoutKey (18 ms) +46: [ OK ] GetIrTest.RejectsValueWithoutKey (9 ms) 46: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -46: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (27 ms) +46: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (9 ms) 46: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: @@ -93228,7 +93286,7 @@ 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.MtsCheckNstcalcenergy (2 ms) +46: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) 46: [ RUN ] GetIrTest.MtsCheckNstenergy 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -93302,7 +93360,7 @@ 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.AcceptsElectricField (11 ms) +46: [ OK ] GetIrTest.AcceptsElectricField (1 ms) 46: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: @@ -93318,7 +93376,7 @@ 46: 46: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 46: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -46: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (15 ms) +46: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (5 ms) 46: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: @@ -93327,7 +93385,7 @@ 46: 46: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) 46: [ RUN ] GetIrTest.RejectsImplicitSolventYes -46: [ OK ] GetIrTest.RejectsImplicitSolventYes (15 ms) +46: [ OK ] GetIrTest.RejectsImplicitSolventYes (8 ms) 46: [ RUN ] GetIrTest.AcceptsMimic 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: @@ -93359,7 +93417,7 @@ 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (2 ms) +46: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) 46: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -93399,11 +93457,11 @@ 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep 46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (9 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep 46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (0 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -93413,7 +93471,7 @@ 46: potentials. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (5 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -93440,7 +93498,7 @@ 46: simulation after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (0 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -93449,12 +93507,12 @@ 46: simulation after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (5 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep 46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -46: [----------] 34 tests from GetIrTest (160 ms total) +46: [----------] 34 tests from GetIrTest (79 ms total) 46: 46: [----------] 5 tests from SolvateTest 46: [ RUN ] SolvateTest.cs_box_Works @@ -93538,7 +93596,7 @@ 46: Density : 974.777 (g/l) 46: Number of solvent molecules: 886 46: -46: [ OK ] SolvateTest.cs_cp_Works (48 ms) +46: [ OK ] SolvateTest.cs_cp_Works (22 ms) 46: [ RUN ] SolvateTest.cs_cp_p_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -93582,7 +93640,7 @@ 46: 46: Processing topology 46: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -46: [ OK ] SolvateTest.cs_cp_p_Works (43 ms) +46: [ OK ] SolvateTest.cs_cp_p_Works (21 ms) 46: [ RUN ] SolvateTest.shell_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -93625,7 +93683,7 @@ 46: Density : 279.3 (g/l) 46: Number of solvent molecules: 252 46: -46: [ OK ] SolvateTest.shell_Works (22 ms) +46: [ OK ] SolvateTest.shell_Works (10 ms) 46: [ RUN ] SolvateTest.update_Topology_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -93671,8 +93729,8 @@ 46: Processing topology 46: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 46: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -46: [ OK ] SolvateTest.update_Topology_Works (203 ms) -46: [----------] 5 tests from SolvateTest (322 ms total) +46: [ OK ] SolvateTest.update_Topology_Works (91 ms) +46: [----------] 5 tests from SolvateTest (150 ms total) 46: 46: [----------] 1 test from TopDirTests 46: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -93680,9 +93738,9 @@ 46: [----------] 1 test from TopDirTests (0 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 72 tests from 10 test suites ran. (1617 ms total) +46: [==========] 72 tests from 10 test suites ran. (756 ms total) 46: [ PASSED ] 72 tests. -46/81 Test #46: GmxPreprocessTests ............................. Passed 1.66 sec +46/81 Test #46: GmxPreprocessTests ............................. Passed 0.78 sec test 47 Start 47: Pdb2gmx1Test @@ -93771,7 +93829,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (62 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (55 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -93854,7 +93912,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (58 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (36 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -93933,7 +93991,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (54 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -94014,7 +94072,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (55 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -94097,7 +94155,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (254 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (100 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -94180,7 +94238,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (75 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -94266,7 +94324,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (97 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -94348,7 +94406,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (71 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -94432,7 +94490,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (57 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -94518,7 +94576,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (337 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (111 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -94598,7 +94656,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (63 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -94681,7 +94739,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (76 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -94760,7 +94818,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (70 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -94841,7 +94899,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (78 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -94924,7 +94982,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (240 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (98 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -95007,7 +95065,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (60 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -95093,7 +95151,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (52 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -95175,7 +95233,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (97 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -95259,7 +95317,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (73 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -95345,7 +95403,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (204 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (111 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -95425,7 +95483,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -95508,7 +95566,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -95587,7 +95645,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (46 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -95668,7 +95726,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (34 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -95751,7 +95809,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (213 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (99 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -95834,7 +95892,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (33 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -95920,7 +95978,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (42 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -96002,7 +96060,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (33 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -96086,7 +96144,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -96172,13 +96230,13 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (186 ms) -47: [----------] 30 tests from Oplsaa/Pdb2gmxTest (2858 ms total) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (111 ms) +47: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1248 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 30 tests from 1 test suite ran. (2858 ms total) +47: [==========] 30 tests from 1 test suite ran. (1248 ms total) 47: [ PASSED ] 30 tests. -47/81 Test #47: Pdb2gmx1Test ................................... Passed 2.89 sec +47/81 Test #47: Pdb2gmx1Test ................................... Passed 1.27 sec test 48 Start 48: Pdb2gmx2Test @@ -96403,7 +96461,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (50 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (51 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -96622,7 +96680,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (61 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (33 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -96837,7 +96895,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (70 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -97054,7 +97112,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (64 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -97273,7 +97331,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (178 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -97492,7 +97550,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (73 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -97714,7 +97772,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (55 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -97932,7 +97990,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (47 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -98152,7 +98210,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (44 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -98374,7 +98432,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (147 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -98590,7 +98648,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (42 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -98809,7 +98867,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (56 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -99024,7 +99082,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (51 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -99241,7 +99299,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (42 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -99460,7 +99518,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (131 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -99679,7 +99737,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (48 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -99901,7 +99959,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (72 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -100119,7 +100177,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (77 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -100339,7 +100397,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (66 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -100561,8 +100619,8 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (199 ms) -48: [----------] 20 tests from G43a1/Pdb2gmxTest (1581 ms total) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) +48: [----------] 20 tests from G43a1/Pdb2gmxTest (593 ms total) 48: 48: [----------] 20 tests from G53a6/Pdb2gmxTest 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -100790,7 +100848,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (69 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -101019,7 +101077,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (58 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -101244,7 +101302,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (54 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -101471,7 +101529,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (56 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -101700,7 +101758,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (175 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -101929,7 +101987,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (73 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -102161,7 +102219,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (59 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -102389,7 +102447,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (67 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -102619,7 +102677,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (53 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -102851,7 +102909,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (195 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -103077,7 +103135,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (52 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -103306,7 +103364,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (54 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -103531,7 +103589,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (55 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -103758,7 +103816,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (51 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -103987,7 +104045,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (174 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -104216,7 +104274,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (63 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -104448,7 +104506,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (60 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -104676,7 +104734,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (49 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -104906,7 +104964,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (49 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -105138,13 +105196,13 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (136 ms) -48: [----------] 20 tests from G53a6/Pdb2gmxTest (1630 ms total) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) +48: [----------] 20 tests from G53a6/Pdb2gmxTest (588 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 40 tests from 2 test suites ran. (3212 ms total) +48: [==========] 40 tests from 2 test suites ran. (1182 ms total) 48: [ PASSED ] 40 tests. -48/81 Test #48: Pdb2gmx2Test ................................... Passed 3.25 sec +48/81 Test #48: Pdb2gmx2Test ................................... Passed 1.20 sec test 49 Start 49: Pdb2gmx3Test @@ -105244,7 +105302,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (59 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (60 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -105338,7 +105396,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (58 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (37 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -105428,7 +105486,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (64 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -105520,7 +105578,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (53 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -105614,7 +105672,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (240 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (90 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -105708,7 +105766,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (63 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -105805,7 +105863,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (80 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -105898,7 +105956,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (62 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -105993,7 +106051,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (53 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -106090,8 +106148,8 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (247 ms) -49: [----------] 10 tests from Amber/Pdb2gmxTest (985 ms total) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (99 ms) +49: [----------] 10 tests from Amber/Pdb2gmxTest (441 ms total) 49: 49: [----------] 1 test from AmberTip4p/Pdb2gmxTest 49: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -106169,8 +106227,8 @@ 49: The Amber99sb-ildn force field and the tip4p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (26 ms) -49: [----------] 1 test from AmberTip4p/Pdb2gmxTest (26 ms total) +49: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (9 ms) +49: [----------] 1 test from AmberTip4p/Pdb2gmxTest (9 ms total) 49: 49: [----------] 12 tests from Charmm/Pdb2gmxTest 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -106270,7 +106328,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (54 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -106371,7 +106429,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (63 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -106468,7 +106526,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (53 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -106567,7 +106625,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (51 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -106668,7 +106726,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (211 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (85 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -106755,7 +106813,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (23 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -106856,7 +106914,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (56 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -106960,7 +107018,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (73 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -107060,7 +107118,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (57 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -107162,7 +107220,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (50 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -107266,7 +107324,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (130 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (95 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -107356,8 +107414,8 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms) -49: [----------] 12 tests from Charmm/Pdb2gmxTest (839 ms total) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) +49: [----------] 12 tests from Charmm/Pdb2gmxTest (393 ms total) 49: 49: [----------] 8 tests from ChainSep/Pdb2gmxTest 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -107471,7 +107529,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (33 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (23 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -107665,7 +107723,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (27 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (18 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -107777,7 +107835,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (34 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -107971,7 +108029,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (24 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -108089,7 +108147,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (25 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -108327,7 +108385,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (22 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -108433,7 +108491,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (45 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -108584,8 +108642,8 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (26 ms) -49: [----------] 8 tests from ChainSep/Pdb2gmxTest (244 ms total) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) +49: [----------] 8 tests from ChainSep/Pdb2gmxTest (167 ms total) 49: 49: [----------] 4 tests from ChainChanges/Pdb2gmxTest 49: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -108729,7 +108787,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (21 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 49: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -108871,7 +108929,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (20 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 49: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -109013,7 +109071,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (21 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 49: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -109155,8 +109213,8 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (39 ms) -49: [----------] 4 tests from ChainChanges/Pdb2gmxTest (102 ms total) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) +49: [----------] 4 tests from ChainChanges/Pdb2gmxTest (51 ms total) 49: 49: [----------] 4 tests from Cyclic/Pdb2gmxTest 49: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -109413,7 +109471,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (1597 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (673 ms) 49: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -109500,7 +109558,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (214 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (77 ms) 49: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -109680,7 +109738,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (3117 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (1334 ms) 49: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -109767,13 +109825,13 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (137 ms) -49: [----------] 4 tests from Cyclic/Pdb2gmxTest (5066 ms total) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (76 ms) +49: [----------] 4 tests from Cyclic/Pdb2gmxTest (2162 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 39 tests from 6 test suites ran. (7266 ms total) +49: [==========] 39 tests from 6 test suites ran. (3226 ms total) 49: [ PASSED ] 39 tests. -49/81 Test #49: Pdb2gmx3Test ................................... Passed 7.30 sec +49/81 Test #49: Pdb2gmx3Test ................................... Passed 3.25 sec test 50 Start 50: CorrelationsTest @@ -109784,26 +109842,26 @@ 50: [----------] Global test environment set-up. 50: [----------] 10 tests from AutocorrTest 50: [ RUN ] AutocorrTest.EacNormal -50: [ OK ] AutocorrTest.EacNormal (47 ms) +50: [ OK ] AutocorrTest.EacNormal (11 ms) 50: [ RUN ] AutocorrTest.EacNoNormalize -50: [ OK ] AutocorrTest.EacNoNormalize (32 ms) +50: [ OK ] AutocorrTest.EacNoNormalize (5 ms) 50: [ RUN ] AutocorrTest.EacCos -50: [ OK ] AutocorrTest.EacCos (59 ms) +50: [ OK ] AutocorrTest.EacCos (14 ms) 50: [ RUN ] AutocorrTest.EacVector -50: [ OK ] AutocorrTest.EacVector (47 ms) +50: [ OK ] AutocorrTest.EacVector (16 ms) 50: [ RUN ] AutocorrTest.EacRcross -50: [ OK ] AutocorrTest.EacRcross (0 ms) +50: [ OK ] AutocorrTest.EacRcross (1 ms) 50: [ RUN ] AutocorrTest.EacP0 -50: [ OK ] AutocorrTest.EacP0 (70 ms) +50: [ OK ] AutocorrTest.EacP0 (14 ms) 50: [ RUN ] AutocorrTest.EacP1 -50: [ OK ] AutocorrTest.EacP1 (56 ms) +50: [ OK ] AutocorrTest.EacP1 (15 ms) 50: [ RUN ] AutocorrTest.EacP2 -50: [ OK ] AutocorrTest.EacP2 (68 ms) +50: [ OK ] AutocorrTest.EacP2 (33 ms) 50: [ RUN ] AutocorrTest.EacP3 -50: [ OK ] AutocorrTest.EacP3 (1 ms) +50: [ OK ] AutocorrTest.EacP3 (4 ms) 50: [ RUN ] AutocorrTest.EacP4 -50: [ OK ] AutocorrTest.EacP4 (24 ms) -50: [----------] 10 tests from AutocorrTest (409 ms total) +50: [ OK ] AutocorrTest.EacP4 (15 ms) +50: [----------] 10 tests from AutocorrTest (134 ms total) 50: 50: [----------] 10 tests from ExpfitTest 50: [ RUN ] ExpfitTest.EffnEXP1 @@ -109811,22 +109869,22 @@ 50: [ RUN ] ExpfitTest.EffnEXP2 50: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 50: [ RUN ] ExpfitTest.EffnEXPEXP -50: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +50: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 50: [ RUN ] ExpfitTest.EffnEXP5 -50: [ OK ] ExpfitTest.EffnEXP5 (1 ms) +50: [ OK ] ExpfitTest.EffnEXP5 (5 ms) 50: [ RUN ] ExpfitTest.EffnEXP7 -50: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +50: [ OK ] ExpfitTest.EffnEXP7 (4 ms) 50: [ RUN ] ExpfitTest.EffnEXP9 -50: [ OK ] ExpfitTest.EffnEXP9 (7 ms) +50: [ OK ] ExpfitTest.EffnEXP9 (18 ms) 50: [ RUN ] ExpfitTest.EffnERF -50: [ OK ] ExpfitTest.EffnERF (0 ms) +50: [ OK ] ExpfitTest.EffnERF (1 ms) 50: [ RUN ] ExpfitTest.EffnERREST -50: [ OK ] ExpfitTest.EffnERREST (1 ms) +50: [ OK ] ExpfitTest.EffnERREST (2 ms) 50: [ RUN ] ExpfitTest.EffnVAC -50: [ OK ] ExpfitTest.EffnVAC (7 ms) +50: [ OK ] ExpfitTest.EffnVAC (14 ms) 50: [ RUN ] ExpfitTest.EffnPRES -50: [ OK ] ExpfitTest.EffnPRES (6 ms) -50: [----------] 10 tests from ExpfitTest (28 ms total) +50: [ OK ] ExpfitTest.EffnPRES (10 ms) +50: [----------] 10 tests from ExpfitTest (59 ms total) 50: 50: [----------] 1 test from ManyAutocorrelationTest 50: [ RUN ] ManyAutocorrelationTest.Empty @@ -109834,9 +109892,9 @@ 50: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 21 tests from 3 test suites ran. (449 ms total) +50: [==========] 21 tests from 3 test suites ran. (199 ms total) 50: [ PASSED ] 21 tests. -50/81 Test #50: CorrelationsTest ............................... Passed 0.48 sec +50/81 Test #50: CorrelationsTest ............................... Passed 0.21 sec test 51 Start 51: AnalysisDataUnitTests @@ -109871,7 +109929,7 @@ 51: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 51: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 51: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -51: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/0 (2 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 51: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -109881,7 +109939,7 @@ 51: [ RUN ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly 51: [ OK ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly -51: [ OK ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly (4 ms) +51: [ OK ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames 51: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 51: [ RUN ] AnalysisDataCommonTest/1.FullStorageWorks @@ -109890,7 +109948,7 @@ 51: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 51: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 51: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -51: [----------] 8 tests from AnalysisDataCommonTest/1 (5 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 51: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -109909,7 +109967,7 @@ 51: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 51: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 51: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -51: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/2 (3 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 51: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -109928,7 +109986,7 @@ 51: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 51: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 51: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -51: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/3 (3 ms total) 51: 51: [----------] 4 tests from AnalysisArrayDataTest 51: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -109947,21 +110005,21 @@ 51: [ RUN ] AverageModuleTest.HandlesMultipointData 51: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 51: [ RUN ] AverageModuleTest.HandlesMultipleDataSets -51: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) +51: [ OK ] AverageModuleTest.HandlesMultipleDataSets (1 ms) 51: [ RUN ] AverageModuleTest.HandlesDataSetAveraging 51: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) 51: [ RUN ] AverageModuleTest.CanCustomizeXAxis 51: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 51: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 51: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -51: [----------] 6 tests from AverageModuleTest (2 ms total) +51: [----------] 6 tests from AverageModuleTest (4 ms total) 51: 51: [----------] 2 tests from FrameAverageModuleTest 51: [ RUN ] FrameAverageModuleTest.BasicTest 51: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 51: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 51: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -51: [----------] 2 tests from FrameAverageModuleTest (0 ms total) +51: [----------] 2 tests from FrameAverageModuleTest (1 ms total) 51: 51: [----------] 7 tests from AnalysisHistogramSettingsTest 51: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -109993,8 +110051,8 @@ 51: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll 51: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 51: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -51: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -51: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) +51: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms) +51: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) 51: 51: [----------] 3 tests from BinAverageModuleTest 51: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -110009,12 +110067,12 @@ 51: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly 51: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms) 51: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram -51: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) +51: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (1 ms) 51: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 51: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -51: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) +51: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total) 51: 51: [----------] 3 tests from LifetimeModuleTest 51: [ RUN ] LifetimeModuleTest.BasicTest @@ -110023,12 +110081,12 @@ 51: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 51: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 51: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -51: [----------] 3 tests from LifetimeModuleTest (0 ms total) +51: [----------] 3 tests from LifetimeModuleTest (1 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 69 tests from 14 test suites ran. (21 ms total) +51: [==========] 69 tests from 14 test suites ran. (31 ms total) 51: [ PASSED ] 69 tests. -51/81 Test #51: AnalysisDataUnitTests .......................... Passed 0.04 sec +51/81 Test #51: AnalysisDataUnitTests .......................... Passed 0.05 sec test 52 Start 52: CoordinateIOTests @@ -110049,8 +110107,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (18 ms) -52: [----------] 1 test from OutputSelectorDeathTest (18 ms total) +52: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (7 ms) +52: [----------] 1 test from OutputSelectorDeathTest (7 ms total) 52: 52: [----------] 5 tests from TrajectoryFrameWriterTest 52: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -110064,7 +110122,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +52: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (4 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110076,7 +110134,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (4 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110088,7 +110146,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (4 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110110,10 +110168,10 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (11 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (9 ms) 52: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 52: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -52: [----------] 5 tests from TrajectoryFrameWriterTest (16 ms total) +52: [----------] 5 tests from TrajectoryFrameWriterTest (23 ms total) 52: 52: [----------] 5 tests from OutputAdapterContainer 52: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -110153,7 +110211,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) +52: [ OK ] SetAtomsTest.RemovesExistingAtoms (4 ms) 52: [ RUN ] SetAtomsTest.AddsNewAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110165,7 +110223,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) +52: [ OK ] SetAtomsTest.AddsNewAtoms (4 ms) 52: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110177,7 +110235,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) +52: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (4 ms) 52: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110189,7 +110247,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) +52: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (3 ms) 52: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110201,8 +110259,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (9 ms) -52: [----------] 5 tests from SetAtomsTest (16 ms total) +52: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (3 ms) +52: [----------] 5 tests from SetAtomsTest (21 ms total) 52: 52: [----------] 2 tests from SetBothTimeTest 52: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -110235,7 +110293,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (3 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110247,7 +110305,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (5 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (3 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110259,7 +110317,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (2 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110271,7 +110329,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (2 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110283,7 +110341,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (5 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (2 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110295,8 +110353,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -52: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (17 ms total) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (2 ms) +52: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (18 ms total) 52: 52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -110310,7 +110368,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (5 ms) +52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (2 ms) 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110322,7 +110380,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) +52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (2 ms) 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110334,8 +110392,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (9 ms) -52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (17 ms total) +52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (2 ms) +52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (8 ms total) 52: 52: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -110368,7 +110426,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (3 ms) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (5 ms) 52: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110390,7 +110448,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (8 ms) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (5 ms) 52: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110412,7 +110470,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (4 ms) 52: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110434,8 +110492,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (11 ms) -52: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (27 ms total) +52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (4 ms) +52: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (19 ms total) 52: 52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 52: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -110449,7 +110507,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (2 ms) +52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) 52: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110473,8 +110531,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (9 ms) -52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (13 ms total) +52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) +52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (5 ms total) 52: 52: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -110497,7 +110555,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) +52: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (2 ms) 52: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110509,8 +110567,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (2 ms) -52: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (4 ms total) +52: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) +52: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (3 ms total) 52: 52: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -110547,8 +110605,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (9 ms) -52: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (11 ms total) +52: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) +52: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (3 ms total) 52: 52: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -110573,7 +110631,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) +52: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (2 ms) 52: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110585,7 +110643,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (2 ms) +52: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) 52: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -110609,13 +110667,13 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (9 ms) -52: [----------] 4 tests from ModuleSupported/NoOptionalOutput (15 ms total) +52: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) +52: [----------] 4 tests from ModuleSupported/NoOptionalOutput (7 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 64 tests from 19 test suites ran. (159 ms total) +52: [==========] 64 tests from 19 test suites ran. (120 ms total) 52: [ PASSED ] 64 tests. -52/81 Test #52: CoordinateIOTests .............................. Passed 0.19 sec +52/81 Test #52: CoordinateIOTests .............................. Passed 0.14 sec test 53 Start 53: TrajectoryAnalysisUnitTests @@ -110637,7 +110695,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) +53: [ OK ] AngleModuleTest.ComputesSimpleAngles (4 ms) 53: [ RUN ] AngleModuleTest.ComputesDihedrals 53: Analyzed topology coordinates 53: @@ -110650,7 +110708,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesDihedrals (9 ms) +53: [ OK ] AngleModuleTest.ComputesDihedrals (3 ms) 53: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 53: Analyzed topology coordinates 53: @@ -110663,7 +110721,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) +53: [ OK ] AngleModuleTest.ComputesVectorPairAngles (3 ms) 53: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 53: Analyzed topology coordinates 53: @@ -110676,7 +110734,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) +53: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (3 ms) 53: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 53: Analyzed topology coordinates 53: @@ -110689,7 +110747,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) +53: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (3 ms) 53: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 53: Analyzed topology coordinates 53: @@ -110702,7 +110760,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) +53: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (3 ms) 53: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 53: Reading frames from gro file 'Test system for different angles', 33 atoms. 53: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -110717,7 +110775,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (9 ms) +53: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (4 ms) 53: [ RUN ] AngleModuleTest.ComputesMultipleAngles 53: Analyzed topology coordinates 53: @@ -110730,7 +110788,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) +53: [ OK ] AngleModuleTest.ComputesMultipleAngles (3 ms) 53: [ RUN ] AngleModuleTest.HandlesDynamicSelections 53: Analyzed topology coordinates 53: @@ -110743,7 +110801,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +53: [ OK ] AngleModuleTest.HandlesDynamicSelections (3 ms) 53: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 53: Analyzed topology coordinates 53: @@ -110756,7 +110814,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) +53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (3 ms) 53: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 53: Analyzed topology coordinates 53: @@ -110769,8 +110827,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -53: [----------] 11 tests from AngleModuleTest (32 ms total) +53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms) +53: [----------] 11 tests from AngleModuleTest (40 ms total) 53: 53: [----------] 5 tests from ClustsizeTest 53: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -110781,7 +110839,7 @@ 53: Total number of atoms in clusters = 24 53: cmid: 2, cmax: 4, max_size: 6 53: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -53: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (0 ms) +53: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 53: [ RUN ] ClustsizeTest.NoMolShortCutoff 53: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 53: There is one group in the index @@ -110790,7 +110848,7 @@ 53: Total number of atoms in clusters = 24 53: cmid: 1, cmax: 6, max_size: 6 53: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -53: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (0 ms) +53: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 53: [ RUN ] ClustsizeTest.MolDefaultCutoff 53: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -110799,7 +110857,7 @@ 53: Total number of atoms in clusters = 8 53: cmid: 2, cmax: 4, max_size: 2 53: 50%100%cmid: 2, cmax: 6, max_size: 2 -53: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (0 ms) +53: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) 53: [ RUN ] ClustsizeTest.MolShortCutoff 53: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -110817,8 +110875,8 @@ 53: Total number of atoms in clusters = 8 53: cmid: 2, cmax: 4, max_size: 2 53: 50%100%cmid: 2, cmax: 6, max_size: 2 -53: 50%100%[ OK ] ClustsizeTest.MolCSize (0 ms) -53: [----------] 5 tests from ClustsizeTest (12 ms total) +53: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) +53: [----------] 5 tests from ClustsizeTest (9 ms total) 53: 53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -110837,7 +110895,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) +53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms) 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 53: Reading frames from gro file 'Test system', 8 atoms. 53: Reading frame 0 time 0.000 @@ -110850,10 +110908,10 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) +53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) +53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (6 ms total) 53: 53: [----------] 4 tests from ConvertTrjModuleTest 53: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -110861,28 +110919,28 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 53: Reading frame 0 time 0.000 Last frame 0 time 0.000 53: Analyzed 1 frames, last time 0.000 -53: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (13 ms) +53: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (9 ms) 53: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 53: Reading frame 0 time 0.000 Last frame 0 time 0.000 53: Analyzed 1 frames, last time 0.000 -53: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (13 ms) +53: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (8 ms) 53: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 53: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 53: Reading frame 1 time 0.000 Last frame 1 time 0.000 53: Analyzed 2 frames, last time 0.000 -53: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (0 ms) +53: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 53: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 53: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 53: Reading frame 1 time 0.000 Last frame 1 time 0.000 53: Analyzed 2 frames, last time 0.000 -53: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (0 ms) -53: [----------] 4 tests from ConvertTrjModuleTest (28 ms total) +53: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) +53: [----------] 4 tests from ConvertTrjModuleTest (21 ms total) 53: 53: [----------] 6 tests from DistanceModuleTest 53: [ RUN ] DistanceModuleTest.ComputesDistances @@ -110901,7 +110959,7 @@ 53: Number of samples: 5 53: Average distance: 1.43246 nm 53: Standard deviation: 0.96700 nm -53: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) +53: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) 53: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 53: Analyzed topology coordinates 53: @@ -110922,7 +110980,7 @@ 53: Number of samples: 4 53: Average distance: 1.81066 nm 53: Standard deviation: 0.79289 nm -53: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +53: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 53: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 53: Analyzed topology coordinates 53: @@ -110939,7 +110997,7 @@ 53: Number of samples: 3 53: Average distance: 1.72076 nm 53: Standard deviation: 1.24839 nm -53: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) +53: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 53: Analyzed topology coordinates 53: @@ -110956,7 +111014,7 @@ 53: Number of samples: 2 53: Average distance: 1.00000 nm 53: Standard deviation: 0.00000 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (20 ms) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (5 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 53: Analyzed topology coordinates 53: @@ -110973,7 +111031,7 @@ 53: Number of samples: 2 53: Average distance: 1.00000 nm 53: Standard deviation: 0.00000 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (27 ms) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (5 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 53: Analyzed topology coordinates 53: @@ -110990,8 +111048,8 @@ 53: Number of samples: 10 53: Average distance: 1.82913 nm 53: Standard deviation: 0.78478 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (19 ms) -53: [----------] 6 tests from DistanceModuleTest (74 ms total) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (5 ms) +53: [----------] 6 tests from DistanceModuleTest (25 ms total) 53: 53: [----------] 2 tests from ExtractClusterModuleTest 53: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -110999,13 +111057,13 @@ 53: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 53: Analyzed 26 frames, last time 0.050 53: There are 8 clusters containing 26 structures, highest framenr is 25 -53: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (8 ms) +53: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) 53: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 53: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 53: Analyzed 26 frames, last time 0.050 53: There are 8 clusters containing 26 structures, highest framenr is 25 53: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -53: [----------] 2 tests from ExtractClusterModuleTest (9 ms total) +53: [----------] 2 tests from ExtractClusterModuleTest (2 ms total) 53: 53: [----------] 2 tests from FreeVolumeModuleTest 53: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -111071,7 +111129,7 @@ 53: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 53: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 53: Fractional free volume 0.194 +/- 0.000 -53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (73 ms) +53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (45 ms) 53: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -111125,8 +111183,8 @@ 53: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 53: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 53: Fractional free volume 0.200 +/- 0.000 -53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (52 ms) -53: [----------] 2 tests from FreeVolumeModuleTest (126 ms total) +53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (43 ms) +53: [----------] 2 tests from FreeVolumeModuleTest (88 ms total) 53: 53: [----------] 11 tests from MsdModuleTest 53: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -111221,7 +111279,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -289411154 +53: Setting the LD random seed to 1853881854 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -111248,7 +111306,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.multipleGroupsWork (18 ms) +53: [ OK ] MsdModuleTest.multipleGroupsWork (13 ms) 53: [ RUN ] MsdModuleTest.trestartLessThanDt 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -111285,7 +111343,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -542312963 +53: Setting the LD random seed to 1572609503 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -111349,7 +111407,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -7078946 +53: Setting the LD random seed to -156287112 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -111376,7 +111434,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.trestartGreaterThanDt (17 ms) +53: [ OK ] MsdModuleTest.trestartGreaterThanDt (12 ms) 53: [ RUN ] MsdModuleTest.molTest 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -111413,7 +111471,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -268863545 +53: Setting the LD random seed to -211920897 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -111440,7 +111498,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.molTest (14 ms) +53: [ OK ] MsdModuleTest.molTest (12 ms) 53: [ RUN ] MsdModuleTest.beginFit 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -111477,7 +111535,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -318767137 +53: Setting the LD random seed to -814229069 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -111504,7 +111562,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.beginFit (18 ms) +53: [ OK ] MsdModuleTest.beginFit (12 ms) 53: [ RUN ] MsdModuleTest.endFit 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -111541,7 +111599,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to 1339940590 +53: Setting the LD random seed to 2142756860 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -111568,7 +111626,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.endFit (14 ms) +53: [ OK ] MsdModuleTest.endFit (12 ms) 53: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -111608,7 +111666,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to 1006362613 +53: Setting the LD random seed to -675989507 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -111635,8 +111693,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (18 ms) -53: [----------] 11 tests from MsdModuleTest (121 ms total) +53: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (12 ms) +53: [----------] 11 tests from MsdModuleTest (96 ms total) 53: 53: [----------] 9 tests from PairDistanceModuleTest 53: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -111664,7 +111722,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (2 ms) +53: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -111690,7 +111748,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (2 ms) +53: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -111716,7 +111774,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (2 ms) +53: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -111742,7 +111800,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (2 ms) +53: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) 53: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 53: Analyzed topology coordinates 53: @@ -111756,7 +111814,7 @@ 53: using another file format for your input. 53: 53: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -53: [----------] 9 tests from PairDistanceModuleTest (16 ms total) +53: [----------] 9 tests from PairDistanceModuleTest (12 ms total) 53: 53: [----------] 5 tests from RdfModuleTest 53: [ RUN ] RdfModuleTest.BasicTest @@ -111771,12 +111829,12 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.BasicTest (18 ms) +53: [ OK ] RdfModuleTest.BasicTest (12 ms) 53: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 53: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 53: Reading frame 0 time 0.000 Last frame 0 time 0.000 53: Analyzed 1 frames, last time 0.000 -53: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) +53: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms) 53: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 53: Analyzed topology coordinates 53: @@ -111789,7 +111847,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (13 ms) +53: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) 53: [ RUN ] RdfModuleTest.CalculatesSurf 53: Analyzed topology coordinates 53: @@ -111802,7 +111860,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.CalculatesSurf (11 ms) +53: [ OK ] RdfModuleTest.CalculatesSurf (7 ms) 53: [ RUN ] RdfModuleTest.CalculatesXY 53: Analyzed topology coordinates 53: @@ -111815,8 +111873,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.CalculatesXY (15 ms) -53: [----------] 5 tests from RdfModuleTest (69 ms total) +53: [ OK ] RdfModuleTest.CalculatesXY (14 ms) +53: [----------] 5 tests from RdfModuleTest (56 ms total) 53: 53: [----------] 5 tests from SasaModuleTest 53: [ RUN ] SasaModuleTest.BasicTest @@ -111861,7 +111919,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.BasicTest (31 ms) +53: [ OK ] SasaModuleTest.BasicTest (6 ms) 53: [ RUN ] SasaModuleTest.HandlesSelectedResidues 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -111904,7 +111962,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesSelectedResidues (8 ms) +53: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) 53: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -111947,7 +112005,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (15 ms) +53: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (3 ms) 53: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -111990,7 +112048,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (10 ms) +53: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) 53: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -112033,8 +112091,8 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (12 ms) -53: [----------] 5 tests from SasaModuleTest (78 ms total) +53: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) +53: [----------] 5 tests from SasaModuleTest (22 ms total) 53: 53: [----------] 8 tests from SelectModuleTest 53: [ RUN ] SelectModuleTest.BasicTest @@ -112051,7 +112109,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.BasicTest (12 ms) +53: [ OK ] SelectModuleTest.BasicTest (2 ms) 53: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 53: Reading frames from gro file 'Test system', 15 atoms. 53: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -112066,7 +112124,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (2 ms) +53: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) 53: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 53: Reading frames from gro file 'Test system', 15 atoms. 53: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -112096,7 +112154,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (2 ms) +53: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) 53: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 53: Reading frames from gro file 'Test system', 15 atoms. 53: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -112124,7 +112182,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.NormalizesSizes (2 ms) +53: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 53: [ RUN ] SelectModuleTest.WritesResidueNumbers 53: Analyzed topology coordinates 53: @@ -112151,13 +112209,13 @@ 53: using another file format for your input. 53: 53: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -53: [----------] 8 tests from SelectModuleTest (25 ms total) +53: [----------] 8 tests from SelectModuleTest (13 ms total) 53: 53: [----------] 10 tests from SurfaceAreaTest 53: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 53: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 53: [ RUN ] SurfaceAreaTest.ComputesTwoPoints -53: [ OK ] SurfaceAreaTest.ComputesTwoPoints (1 ms) +53: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) 53: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius 53: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) 53: [ RUN ] SurfaceAreaTest.SurfacePoints12 @@ -112174,7 +112232,7 @@ 53: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 53: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 53: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -53: [----------] 10 tests from SurfaceAreaTest (6 ms total) +53: [----------] 10 tests from SurfaceAreaTest (4 ms total) 53: 53: [----------] 4 tests from TopologyInformation 53: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -112235,7 +112293,7 @@ 53: There were 4 notes 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) -53: Setting the LD random seed to -646979603 +53: Setting the LD random seed to 1073149947 53: 53: Generated 330891 of the 330891 non-bonded parameter combinations 53: @@ -112247,8 +112305,8 @@ 53: Analysing Protein... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (330 ms) -53: [----------] 4 tests from TopologyInformation (334 ms total) +53: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (258 ms) +53: [----------] 4 tests from TopologyInformation (261 ms total) 53: 53: [----------] 4 tests from TrajectoryModuleTest 53: [ RUN ] TrajectoryModuleTest.BasicTest @@ -112280,7 +112338,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryModuleTest.PlotsXOnly (5 ms) +53: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) 53: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 53: Reading frames from gro file 'Test system', 15 atoms. 53: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -112311,7 +112369,7 @@ 53: using another file format for your input. 53: 53: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -53: [----------] 4 tests from TrajectoryModuleTest (10 ms total) +53: [----------] 4 tests from TrajectoryModuleTest (6 ms total) 53: 53: [----------] 5 tests from UnionFinderTest 53: [ RUN ] UnionFinderTest.WorksEmpty @@ -112332,9 +112390,9 @@ 53: [----------] 1 test from MappedUnionFinderTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 96 tests from 17 test suites ran. (950 ms total) +53: [==========] 96 tests from 17 test suites ran. (669 ms total) 53: [ PASSED ] 96 tests. -53/81 Test #53: TrajectoryAnalysisUnitTests .................... Passed 0.99 sec +53/81 Test #53: TrajectoryAnalysisUnitTests .................... Passed 0.69 sec test 54 Start 54: EnergyAnalysisUnitTests @@ -112352,8 +112410,8 @@ 54: 54: 54: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -54: [ OK ] DhdlTest.ExtractDhdl (41 ms) -54: [----------] 1 test from DhdlTest (41 ms total) +54: [ OK ] DhdlTest.ExtractDhdl (11 ms) +54: [----------] 1 test from DhdlTest (12 ms total) 54: 54: [----------] 1 test from OriresTest 54: [ RUN ] OriresTest.ExtractOrires @@ -112364,8 +112422,8 @@ 54: End your selection with 0 54: Selecting all 7 orientation restraints 54: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -54: [ OK ] OriresTest.ExtractOrires (36 ms) -54: [----------] 1 test from OriresTest (36 ms total) +54: [ OK ] OriresTest.ExtractOrires (14 ms) +54: [----------] 1 test from OriresTest (15 ms total) 54: 54: [----------] 3 tests from EnergyTest 54: [ RUN ] EnergyTest.ExtractEnergy @@ -112396,7 +112454,7 @@ 54: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 54: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 54: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -54: [ OK ] EnergyTest.ExtractEnergy (1 ms) +54: [ OK ] EnergyTest.ExtractEnergy (3 ms) 54: [ RUN ] EnergyTest.ExtractEnergyByNumber 54: Opened /build/reproducible-path/gromacs-2022.5/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 54: @@ -112425,7 +112483,7 @@ 54: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 54: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 54: Pres. DC -268.49 3 8.52175 13.2804 (bar) -54: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) +54: [ OK ] EnergyTest.ExtractEnergyByNumber (3 ms) 54: [ RUN ] EnergyTest.ExtractEnergyMixed 54: Opened /build/reproducible-path/gromacs-2022.5/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 54: @@ -112455,8 +112513,8 @@ 54: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 54: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 54: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -54: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) -54: [----------] 3 tests from EnergyTest (3 ms total) +54: [ OK ] EnergyTest.ExtractEnergyMixed (3 ms) +54: [----------] 3 tests from EnergyTest (10 ms total) 54: 54: [----------] 2 tests from ViscosityTest 54: [ RUN ] ViscosityTest.EinsteinViscosity @@ -112480,7 +112538,7 @@ 54: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 54: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 54: Pressure 5.34371 4.1 605.307 -4.88771 (bar) -54: [ OK ] ViscosityTest.EinsteinViscosity (133 ms) +54: [ OK ] ViscosityTest.EinsteinViscosity (15 ms) 54: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 54: Opened /build/reproducible-path/gromacs-2022.5/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 54: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -112502,13 +112560,13 @@ 54: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 54: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 54: Pressure 5.34371 4.1 605.307 -4.88771 (bar) -54: [ OK ] ViscosityTest.EinsteinViscosityIntegral (72 ms) -54: [----------] 2 tests from ViscosityTest (205 ms total) +54: [ OK ] ViscosityTest.EinsteinViscosityIntegral (16 ms) +54: [----------] 2 tests from ViscosityTest (32 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 7 tests from 4 test suites ran. (288 ms total) +54: [==========] 7 tests from 4 test suites ran. (70 ms total) 54: [ PASSED ] 7 tests. -54/81 Test #54: EnergyAnalysisUnitTests ........................ Passed 0.32 sec +54/81 Test #54: EnergyAnalysisUnitTests ........................ Passed 0.09 sec test 55 Start 55: ToolUnitTests @@ -112547,7 +112605,7 @@ 55: 55: 55: There were 4 notes -55: Setting the LD random seed to -1358956289 +55: Setting the LD random seed to -557877505 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -112574,7 +112632,7 @@ 55: comm-mode = Linear 55: nstcomm = 100 55: bd-fric = 0 -55: ld-seed = -1358956289 +55: ld-seed = -557877505 55: emtol = 10 55: emstep = 0.01 55: niter = 20 @@ -115491,12 +115549,12 @@ 55: Compressed X: 156 (total 156 atoms) 55: Or. Res. Fit: 156 (total 156 atoms) 55: QMMM : 156 (total 156 atoms) -55: [ OK ] DumpTest.WorksWithTpr (10 ms) +55: [ OK ] DumpTest.WorksWithTpr (5 ms) 55: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 55: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -55: [----------] 2 tests from DumpTest (11 ms total) +55: [----------] 2 tests from DumpTest (6 ms total) 55: 55: [----------] 3 tests from HelpwritingTest 55: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -115537,7 +115595,7 @@ 55: 55: 55: There were 4 notes -55: Setting the LD random seed to -47472677 +55: Setting the LD random seed to -1141916945 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -115607,7 +115665,7 @@ 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) -55: Setting the LD random seed to 1861194719 +55: Setting the LD random seed to -137409122 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -115655,7 +115713,7 @@ 55: Run end step 200000 55: Run end time 200 ps 55: -55: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (530 ms) +55: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (242 ms) 55: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -115689,7 +115747,7 @@ 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) -55: Setting the LD random seed to -133130 +55: Setting the LD random seed to -1078024371 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -115719,7 +115777,7 @@ 55: Run end step 100000 55: Run end time 100 ps 55: -55: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (502 ms) +55: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (234 ms) 55: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -115754,7 +115812,7 @@ 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 55: Setting nsteps to 102 55: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) -55: Setting the LD random seed to -1210318853 +55: Setting the LD random seed to 1266612979 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -115783,8 +115841,8 @@ 55: Run end step 102 55: Run end time 0.102 ps 55: -55: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (506 ms) -55: [----------] 3 tests from ConvertTprTest (1543 ms total) +55: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (234 ms) +55: [----------] 3 tests from ConvertTprTest (711 ms total) 55: 55: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -115909,7 +115967,7 @@ 55: Note that major changes are planned in future for trjconv, to improve usability and utility. 55: Select group for output 55: Selected 2: 'SecondWaterMolecule' -55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (4 ms) +55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 55: Will write trr: Trajectory in portable xdr format 55: Group 0 ( System) has 6 elements @@ -115972,7 +116030,7 @@ 55: Select group for output 55: Selected 2: 'SecondWaterMolecule' 55: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -55: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (8 ms total) +55: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (4 ms total) 55: 55: [----------] 30 tests from Works/TrjconvDumpTest 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -116100,7 +116158,7 @@ 55: 55: 55: Note that major changes are planned in future for trjconv, to improve usability and utility. -55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (7 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (0 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 55: Will write trr: Trajectory in portable xdr format 55: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -116338,12 +116396,12 @@ 55: 55: Note that major changes are planned in future for trjconv, to improve usability and utility. 55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -55: [----------] 30 tests from Works/TrjconvDumpTest (13 ms total) +55: [----------] 30 tests from Works/TrjconvDumpTest (7 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 54 tests from 6 test suites ran. (2605 ms total) +55: [==========] 54 tests from 6 test suites ran. (1263 ms total) 55: [ PASSED ] 54 tests. -55/81 Test #55: ToolUnitTests .................................. Passed 2.65 sec +55/81 Test #55: ToolUnitTests .................................. Passed 1.29 sec test 56 Start 56: FileIOTests @@ -116365,10 +116423,10 @@ 56: 56: [----------] 2 tests from FileMD5Test 56: [ RUN ] FileMD5Test.CanComputeMD5 -56: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) +56: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) 56: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 56: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -56: [----------] 2 tests from FileMD5Test (1 ms total) +56: [----------] 2 tests from FileMD5Test (0 ms total) 56: 56: [----------] 3 tests from MrcSerializer 56: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -116499,9 +116557,9 @@ 56: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 42 tests from 10 test suites ran. (3 ms total) +56: [==========] 42 tests from 10 test suites ran. (2 ms total) 56: [ PASSED ] 42 tests. -56/81 Test #56: FileIOTests .................................... Passed 0.02 sec +56/81 Test #56: FileIOTests .................................... Passed 0.01 sec test 57 Start 57: SelectionUnitTests @@ -116546,7 +116604,7 @@ 57: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 57: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 57: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -57: [----------] 15 tests from IndexBlockTest (0 ms total) +57: [----------] 15 tests from IndexBlockTest (2 ms total) 57: 57: [----------] 11 tests from IndexMapTest 57: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -116571,7 +116629,7 @@ 57: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 57: [ RUN ] IndexMapTest.HandlesMultipleRequests 57: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -57: [----------] 11 tests from IndexMapTest (0 ms total) +57: [----------] 11 tests from IndexMapTest (2 ms total) 57: 57: [----------] 3 tests from IndexGroupsAndNamesTest 57: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -116584,23 +116642,23 @@ 57: 57: [----------] 15 tests from NeighborhoodSearchTest 57: [ RUN ] NeighborhoodSearchTest.SimpleSearch -57: [ OK ] NeighborhoodSearchTest.SimpleSearch (11 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearch (21 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -57: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (17 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchBox -57: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -57: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -57: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -57: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -57: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 57: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -57: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (21 ms) +57: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (26 ms) 57: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 57: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 57: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -116613,7 +116671,7 @@ 57: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 57: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -57: [----------] 15 tests from NeighborhoodSearchTest (54 ms total) +57: [----------] 15 tests from NeighborhoodSearchTest (84 ms total) 57: 57: [----------] 13 tests from PositionCalculationTest 57: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -116711,7 +116769,7 @@ 57: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 57: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 57: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -57: [----------] 33 tests from SelectionCollectionTest (7 ms total) +57: [----------] 33 tests from SelectionCollectionTest (8 ms total) 57: 57: [----------] 14 tests from SelectionCollectionInteractiveTest 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -116742,7 +116800,7 @@ 57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -57: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) +57: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) 57: 57: [----------] 70 tests from SelectionCollectionDataTest 57: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -116784,7 +116842,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 57: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -57: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 57: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword @@ -116794,13 +116852,13 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 57: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -57: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (4 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 57: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 57: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) 57: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (2 ms) +57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 57: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets @@ -116812,7 +116870,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -57: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 57: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions @@ -116834,7 +116892,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 57: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters -57: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 57: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame @@ -116868,7 +116926,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables -57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (2 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 57: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups @@ -116885,7 +116943,7 @@ 57: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -57: [----------] 70 tests from SelectionCollectionDataTest (40 ms total) +57: [----------] 70 tests from SelectionCollectionDataTest (32 ms total) 57: 57: [----------] 17 tests from SelectionOptionTest 57: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -116905,7 +116963,7 @@ 57: [ RUN ] SelectionOptionTest.HandlesTooFewSelections 57: [ OK ] SelectionOptionTest.HandlesTooFewSelections (0 ms) 57: [ RUN ] SelectionOptionTest.HandlesDefaultSelectionText -57: [ OK ] SelectionOptionTest.HandlesDefaultSelectionText (2 ms) +57: [ OK ] SelectionOptionTest.HandlesDefaultSelectionText (0 ms) 57: [ RUN ] SelectionOptionTest.HandlesAdjuster 57: [ OK ] SelectionOptionTest.HandlesAdjuster (0 ms) 57: [ RUN ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster @@ -116922,7 +116980,7 @@ 57: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 57: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 57: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -57: [----------] 17 tests from SelectionOptionTest (4 ms total) +57: [----------] 17 tests from SelectionOptionTest (3 ms total) 57: 57: [----------] 9 tests from SelectionFileOptionTest 57: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -116946,9 +117004,9 @@ 57: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 201 tests from 11 test suites ran. (115 ms total) +57: [==========] 201 tests from 11 test suites ran. (141 ms total) 57: [ PASSED ] 201 tests. -57/81 Test #57: SelectionUnitTests ............................. Passed 0.13 sec +57/81 Test #57: SelectionUnitTests ............................. Passed 0.16 sec test 58 Start 58: MdrunOutputTests @@ -116959,8 +117017,8 @@ 58: [----------] Global test environment set-up. 58: [----------] 1 test from MdrunTest 58: [ RUN ] MdrunTest.WritesHelp -58: [ OK ] MdrunTest.WritesHelp (9 ms) -58: [----------] 1 test from MdrunTest (9 ms total) +58: [ OK ] MdrunTest.WritesHelp (17 ms) +58: [----------] 1 test from MdrunTest (17 ms total) 58: 58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 58: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -116991,7 +117049,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc2' 58: 1 steps, 0.0 ps. -58: Setting the LD random seed to 1047976567 +58: Setting the LD random seed to 2147215091 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -117012,9 +117070,9 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.019 0.009 198.8 +58: Time: 0.005 0.002 195.3 58: (ns/day) (hour/ns) -58: Performance: 18.407 1.304 +58: Performance: 70.027 0.343 58: Reading frame 0 time 0.000 58: # Atoms 6 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -117029,7 +117087,7 @@ 58: Forces 0 58: Box 2 0.001 58: Checking file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (20 ms) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (10 ms) 58: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 58: Generating 1-4 interactions: fudge = 0.5 58: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -117058,7 +117116,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc2' 58: 1 steps, 0.0 ps. -58: Setting the LD random seed to -524578 +58: Setting the LD random seed to -571605281 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -117078,13 +117136,10 @@ 58: 58: Writing final coordinates. 58: -58: NOTE: 16 % of the run time was spent in pair search, -58: you might want to increase nstlist (this has no effect on accuracy) -58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.021 0.011 198.7 +58: Time: 0.001 0.001 184.8 58: (ns/day) (hour/ns) -58: Performance: 16.253 1.477 +58: Performance: 273.088 0.088 58: Reading frame 0 time 0.000 58: # Atoms 6 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -117099,7 +117154,7 @@ 58: Forces 0 58: Box 2 0.001 58: Checking file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (18 ms) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (7 ms) 58: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 58: Generating 1-4 interactions: fudge = 0.5 58: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -117128,7 +117183,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc2' 58: 1 steps, 0.0 ps. -58: Setting the LD random seed to -1343578113 +58: Setting the LD random seed to -9576452 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -117148,13 +117203,10 @@ 58: 58: Writing final coordinates. 58: -58: NOTE: 16 % of the run time was spent in pair search, -58: you might want to increase nstlist (this has no effect on accuracy) -58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.021 0.011 199.0 +58: Time: 0.001 0.001 185.2 58: (ns/day) (hour/ns) -58: Performance: 16.202 1.481 +58: Performance: 283.226 0.085 58: Reading frame 0 time 0.000 58: # Atoms 3 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -117169,8 +117221,8 @@ 58: Forces 0 58: Box 2 0.001 58: Checking file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (18 ms) -58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (57 ms total) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (6 ms) +58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (24 ms total) 58: 58: [----------] 2 tests from Argon12/OutputFiles 58: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -117221,10 +117273,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.116 0.058 199.8 +58: Time: 0.002 0.001 191.1 58: (ns/day) (hour/ns) -58: Performance: 25.257 0.950 -58: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (65 ms) +58: Performance: 1669.085 0.014 +58: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (5 ms) 58: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -117273,11 +117325,11 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.131 0.066 199.9 +58: Time: 0.003 0.001 196.2 58: (ns/day) (hour/ns) -58: Performance: 22.334 1.075 -58: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (71 ms) -58: [----------] 2 tests from Argon12/OutputFiles (137 ms total) +58: Performance: 1020.135 0.024 +58: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (6 ms) +58: [----------] 2 tests from Argon12/OutputFiles (11 ms total) 58: 58: [----------] 3 tests from MdrunCanWrite/Trajectories 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -117303,7 +117355,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 6 steps, 0.0 ps. -58: Setting the LD random seed to -344279 +58: Setting the LD random seed to -390594563 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -117324,10 +117376,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.069 0.034 199.7 +58: Time: 0.006 0.003 197.1 58: (ns/day) (hour/ns) -58: Performance: 17.554 1.367 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (42 ms) +58: Performance: 195.734 0.123 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (7 ms) 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -117351,7 +117403,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 6 steps, 0.0 ps. -58: Setting the LD random seed to 905705970 +58: Setting the LD random seed to 2122049175 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -117372,10 +117424,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.068 0.034 199.7 +58: Time: 0.004 0.002 174.9 58: (ns/day) (hour/ns) -58: Performance: 17.882 1.342 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (43 ms) +58: Performance: 267.304 0.090 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (6 ms) 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -117399,7 +117451,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 6 steps, 0.0 ps. -58: Setting the LD random seed to -135536849 +58: Setting the LD random seed to -620767265 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -117420,11 +117472,11 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.067 0.033 199.7 +58: Time: 0.003 0.001 194.6 58: (ns/day) (hour/ns) -58: Performance: 18.111 1.325 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (42 ms) -58: [----------] 3 tests from MdrunCanWrite/Trajectories (129 ms total) +58: Performance: 405.226 0.059 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (5 ms) +58: [----------] 3 tests from MdrunCanWrite/Trajectories (20 ms total) 58: 58: [----------] 3 tests from MdrunCanWrite/NptTrajectories 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -117450,7 +117502,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 2 steps, 0.0 ps. -58: Setting the LD random seed to -552979 +58: Setting the LD random seed to -1955889297 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -117471,10 +117523,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.037 0.018 199.4 +58: Time: 0.001 0.001 190.0 58: (ns/day) (hour/ns) -58: Performance: 14.031 1.710 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (30 ms) +58: Performance: 381.060 0.063 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (4 ms) 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 58: 58: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -117508,7 +117560,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 2 steps, 0.0 ps. -58: Setting the LD random seed to -1099703683 +58: Setting the LD random seed to -281084953 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -117529,10 +117581,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.037 0.018 199.4 +58: Time: 0.001 0.001 189.6 58: (ns/day) (hour/ns) -58: Performance: 14.082 1.704 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (28 ms) +58: Performance: 386.204 0.062 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (4 ms) 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -117556,7 +117608,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 2 steps, 0.0 ps. -58: Setting the LD random seed to -37953553 +58: Setting the LD random seed to -286327041 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -117577,16 +117629,16 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.035 0.018 199.4 +58: Time: 0.001 0.001 189.5 58: (ns/day) (hour/ns) -58: Performance: 14.691 1.634 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (26 ms) -58: [----------] 3 tests from MdrunCanWrite/NptTrajectories (85 ms total) +58: Performance: 394.328 0.061 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (4 ms) +58: [----------] 3 tests from MdrunCanWrite/NptTrajectories (13 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 12 tests from 5 test suites ran. (448 ms total) +58: [==========] 12 tests from 5 test suites ran. (129 ms total) 58: [ PASSED ] 12 tests. -58/81 Test #58: MdrunOutputTests ............................... Passed 0.46 sec +58/81 Test #58: MdrunOutputTests ............................... Passed 0.15 sec test 59 Start 59: MdrunModulesTests @@ -117622,14 +117674,14 @@ 59: Maximum force = 4.50998690851897e+03 on atom 3 59: Norm of force = 1.68168494163492e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -547527942 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1109394089 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (20 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (4 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) @@ -117656,18 +117708,18 @@ 59: Maximum force = 7.39548334240075e+03 on atom 2 59: Norm of force = 2.78250777177324e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1242366017 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -556732737 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (51 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (3 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 59: 59: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1124:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/master/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (11 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (7 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) @@ -117696,18 +117748,18 @@ 59: Maximum force = 7.47247842297763e+03 on atom 2 59: Norm of force = 2.77579925913607e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -705200567 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1025321 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (29 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 59: 59: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1124:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/master/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (6 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (7 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) @@ -117734,14 +117786,14 @@ 59: Maximum force = 4.50998690851897e+03 on atom 3 59: Norm of force = 1.68168494163492e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -671631979 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -591617042 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (15 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (5 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) @@ -117768,23 +117820,23 @@ 59: Maximum force = 6.78276506555709e+03 on atom 2 59: Norm of force = 1.96088641457984e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2088435571 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -545342865 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (16 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (5 ms) 59: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 59: 59: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1124:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/master/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -59: Setting the LD random seed to 518509972 +59: Setting the LD random seed to -8388806 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' -59: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (11 ms) +59: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (8 ms) 59: [ RUN ] DensityFittingTest.CheckpointWorks 59: 59: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -117810,7 +117862,7 @@ 59: Consider using -pin on (and -pinoffset in case you run multiple jobs). 59: starting mdrun 'Argon' 59: 2 steps, 0.0 ps. -59: Setting the LD random seed to 2046260319 +59: Setting the LD random seed to -348667969 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: @@ -117828,13 +117880,10 @@ 59: 59: Writing final coordinates. 59: -59: NOTE: 12 % of the run time was spent in pair search, -59: you might want to increase nstlist (this has no effect on accuracy) -59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.027 0.014 199.5 +59: Time: 0.003 0.002 194.7 59: (ns/day) (hour/ns) -59: Performance: 19.050 1.260 +59: Performance: 148.804 0.161 59: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 59: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 59: Can not increase nstlist because an NVE ensemble is used @@ -117853,12 +117902,12 @@ 59: Writing final coordinates. 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.035 0.018 199.6 +59: Time: 0.001 0.001 187.4 59: (ns/day) (hour/ns) -59: Performance: 24.337 0.986 +59: Performance: 651.308 0.037 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (41 ms) -59: [----------] 9 tests from DensityFittingTest (205 ms total) +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (9 ms) +59: [----------] 9 tests from DensityFittingTest (57 ms total) 59: 59: [----------] 4 tests from MimicTest 59: [ RUN ] MimicTest.OneQuantumMol @@ -117897,15 +117946,15 @@ 59: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 59: Reading frame 0 time 0.000 Last frame 0 time 0.000 59: -59: NOTE: 47 % of the run time was spent in pair search, +59: NOTE: 19 % of the run time was spent in pair search, 59: you might want to increase nstlist (this has no effect on accuracy) 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.007 0.003 199.1 +59: Time: 0.000 0.000 187.6 59: (ns/day) (hour/ns) -59: Performance: 24.831 0.967 +59: Performance: 369.030 0.065 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1117782117 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -4287233 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -117914,7 +117963,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.OneQuantumMol (8 ms) +59: [ OK ] MimicTest.OneQuantumMol (5 ms) 59: [ RUN ] MimicTest.AllQuantumMol 59: 59: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -117951,15 +118000,15 @@ 59: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 59: Reading frame 0 time 0.000 Last frame 0 time 0.000 59: -59: NOTE: 46 % of the run time was spent in pair search, +59: NOTE: 16 % of the run time was spent in pair search, 59: you might want to increase nstlist (this has no effect on accuracy) 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.007 0.004 198.7 +59: Time: 0.000 0.000 185.7 59: (ns/day) (hour/ns) -59: Performance: 23.664 1.014 +59: Performance: 431.414 0.056 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -538969105 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -268503298 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -117968,7 +118017,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.AllQuantumMol (8 ms) +59: [ OK ] MimicTest.AllQuantumMol (4 ms) 59: [ RUN ] MimicTest.TwoQuantumMol 59: 59: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -118005,15 +118054,15 @@ 59: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 59: Reading frame 0 time 0.000 Last frame 0 time 0.000 59: -59: NOTE: 44 % of the run time was spent in pair search, +59: NOTE: 17 % of the run time was spent in pair search, 59: you might want to increase nstlist (this has no effect on accuracy) 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.008 0.004 198.8 +59: Time: 0.000 0.000 186.3 59: (ns/day) (hour/ns) -59: Performance: 22.730 1.056 +59: Performance: 428.861 0.056 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -44171425 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2141010911 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -118022,7 +118071,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.TwoQuantumMol (10 ms) +59: [ OK ] MimicTest.TwoQuantumMol (4 ms) 59: [ RUN ] MimicTest.BondCuts 59: 59: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -118059,15 +118108,15 @@ 59: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 59: Reading frame 0 time 0.000 Last frame 0 time 0.000 59: -59: NOTE: 36 % of the run time was spent in pair search, +59: NOTE: 21 % of the run time was spent in pair search, 59: you might want to increase nstlist (this has no effect on accuracy) 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.009 0.005 199.0 +59: Time: 0.001 0.000 192.7 59: (ns/day) (hour/ns) -59: Performance: 18.198 1.319 +59: Performance: 240.949 0.100 59: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1573518335 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -450895885 59: 59: Generated 2211 of the 2211 non-bonded parameter combinations 59: @@ -118084,8 +118133,8 @@ 59: Note that mdrun will redetermine rlist based on the actual pair-list setup 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.BondCuts (22 ms) -59: [----------] 4 tests from MimicTest (49 ms total) +59: [ OK ] MimicTest.BondCuts (12 ms) +59: [----------] 4 tests from MimicTest (26 ms total) 59: 59: [----------] 2 tests from WithIntegrator/ImdTest 59: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -118123,11 +118172,11 @@ 59: IMD: Pulling from IMD remote is enabled (-imdpull). 59: IMD: Setting port for connection requests to 0. 59: IMD: Setting up incoming socket. -59: IMD: Listening for IMD connection on port 39289. +59: IMD: Listening for IMD connection on port 36137. 59: IMD: -imdwait not set, starting simulation. 59: starting mdrun 'Glycine' 59: 2 steps, 0.0 ps. -59: Setting the LD random seed to -134895619 +59: Setting the LD random seed to -164374 59: 59: Generated 20503 of the 20503 non-bonded parameter combinations 59: @@ -118148,10 +118197,10 @@ 59: Writing final coordinates. 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.045 0.023 199.5 +59: Time: 0.001 0.001 187.2 59: (ns/day) (hour/ns) -59: Performance: 22.766 1.054 -59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (97 ms) +59: Performance: 957.010 0.025 +59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (65 ms) 59: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 59: 59: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -118183,7 +118232,7 @@ 59: IMD: Pulling from IMD remote is enabled (-imdpull). 59: IMD: Setting port for connection requests to 0. 59: IMD: Setting up incoming socket. -59: IMD: Listening for IMD connection on port 42835. +59: IMD: Listening for IMD connection on port 58019. 59: IMD: -imdwait not set, starting simulation. 59: 59: Steepest Descents: @@ -118199,7 +118248,7 @@ 59: Potential Energy = 1.19770464690297e+03 59: Maximum force = 1.77948604657896e+04 on atom 9 59: Norm of force = 7.87328617833980e+03 -59: Setting the LD random seed to 603945757 +59: Setting the LD random seed to 1696571038 59: 59: Generated 20503 of the 20503 non-bonded parameter combinations 59: @@ -118208,13 +118257,13 @@ 59: Excluding 3 bonded neighbours molecule type 'Glycine' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (91 ms) -59: [----------] 2 tests from WithIntegrator/ImdTest (188 ms total) +59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (63 ms) +59: [----------] 2 tests from WithIntegrator/ImdTest (129 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 15 tests from 3 test suites ran. (479 ms total) +59: [==========] 15 tests from 3 test suites ran. (239 ms total) 59: [ PASSED ] 15 tests. -59/81 Test #59: MdrunModulesTests .............................. Passed 0.51 sec +59/81 Test #59: MdrunModulesTests .............................. Passed 0.25 sec test 60 Start 60: MdrunIOTests @@ -118244,7 +118293,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to -38808599 +60: Setting the LD random seed to -1099727505 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -118261,7 +118310,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] GromppTest.EmptyMdpFileWorks (2 ms) +60: [ OK ] GromppTest.EmptyMdpFileWorks (6 ms) 60: [ RUN ] GromppTest.SimulatedAnnealingWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -118288,7 +118337,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to 872209919 +60: Setting the LD random seed to -323005505 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -118305,7 +118354,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +60: [ OK ] GromppTest.SimulatedAnnealingWorks (5 ms) 60: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -118338,7 +118387,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to -274214913 +60: Setting the LD random seed to 1862269902 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -118355,7 +118404,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (10 ms) +60: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (4 ms) 60: [ RUN ] GromppTest.ValidTransformationCoord 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -118383,7 +118432,7 @@ 60: 2 3 2 0.613 nm 0.000 nm 60: 60: There were 3 notes -60: Setting the LD random seed to 1039113983 +60: Setting the LD random seed to -5013633 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -118400,7 +118449,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] GromppTest.ValidTransformationCoord (31 ms) +60: [ OK ] GromppTest.ValidTransformationCoord (7 ms) 60: [ RUN ] GromppTest.InvalidTransformationCoord 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -118425,7 +118474,7 @@ 60: 1 3 5 60: 2 3 2 0.613 nm 0.000 nm 60: 1 3 5 -60: 2 3 2 Setting the LD random seed to -10633233 +60: 2 3 2 Setting the LD random seed to -423715205 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -118440,8 +118489,8 @@ 60: Set rlist, assuming 4x4 atom pair-list, to 1.056 nm, buffer size 0.056 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup -60: [ OK ] GromppTest.InvalidTransformationCoord (12 ms) -60: [----------] 5 tests from GromppTest (58 ms total) +60: [ OK ] GromppTest.InvalidTransformationCoord (7 ms) +60: [----------] 5 tests from GromppTest (31 ms total) 60: 60: [----------] 6 tests from MdrunTerminationTest 60: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -118468,7 +118517,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to 2118123010 +60: Setting the LD random seed to -1721877 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -118489,9 +118538,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.041 0.021 199.5 +60: Time: 0.004 0.002 193.7 60: (ns/day) (hour/ns) -60: Performance: 12.488 1.922 +60: Performance: 121.011 0.198 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Setting nsteps to 4 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) @@ -118527,14 +118576,11 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 10 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.032 0.016 199.3 +60: Time: 0.001 0.001 185.3 60: (ns/day) (hour/ns) -60: Performance: 16.371 1.466 -60: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (100 ms) +60: Performance: 360.705 0.067 +60: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (12 ms) 60: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -118560,8 +118606,8 @@ 60: starting mdrun 'spc2' 60: 100 steps, 0.1 ps. 60: -60: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps -60: Setting the LD random seed to -134752009 +60: Step 7: Run time exceeded 0.000 hours, will terminate the run within 2 steps +60: Setting the LD random seed to -536871986 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -118579,13 +118625,13 @@ 60: 60: This run will generate roughly 0 Mb of data 60: -60: NOTE: 51 % of the run time was spent in pair search, +60: NOTE: 15 % of the run time was spent in pair search, 60: you might want to increase nstlist (this has no effect on accuracy) 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.036 0.018 199.4 +60: Time: 0.002 0.001 187.1 60: (ns/day) (hour/ns) -60: Performance: 9.525 2.520 +60: Performance: 870.427 0.028 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Setting nsteps to 102 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) @@ -118600,7 +118646,7 @@ 60: This can lead to significant performance degradation. 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' -60: 102 steps, 0.1 ps (continuing from step 1, 0.0 ps). +60: 102 steps, 0.1 ps (continuing from step 8, 0.0 ps). 60: Input file: 60: Run start step 0 60: Run start time 0 ps @@ -118622,10 +118668,10 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.812 0.406 200.0 +60: Time: 0.005 0.003 194.2 60: (ns/day) (hour/ns) -60: Performance: 21.704 1.106 -60: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (442 ms) +60: Performance: 3130.283 0.008 +60: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (12 ms) 60: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -118650,7 +118696,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to -216017029 +60: Setting the LD random seed to -135858647 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -118670,13 +118716,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 11 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.030 0.015 199.2 +60: Time: 0.002 0.001 188.7 60: (ns/day) (hour/ns) -60: Performance: 17.448 1.375 +60: Performance: 272.540 0.088 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Setting nsteps to 4 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) @@ -118712,13 +118755,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 13 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.026 0.013 199.4 +60: Time: 0.001 0.001 191.3 60: (ns/day) (hour/ns) -60: Performance: 19.609 1.224 +60: Performance: 432.100 0.056 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Setting nsteps to 6 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) @@ -118754,13 +118794,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 13 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.026 0.013 199.4 +60: Time: 0.001 0.001 191.0 60: (ns/day) (hour/ns) -60: Performance: 19.730 1.216 +60: Performance: 455.834 0.053 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Setting nsteps to 8 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) @@ -118797,9 +118834,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.036 0.018 199.5 +60: Time: 0.001 0.001 191.2 60: (ns/day) (hour/ns) -60: Performance: 14.422 1.664 +60: Performance: 462.820 0.052 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 10 to 80, rlist from 1.025 to 1.254 60: @@ -118814,14 +118851,14 @@ 60: starting mdrun 'spc2' 60: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 60: -60: NOTE: 58 % of the run time was spent in pair search, +60: NOTE: 21 % of the run time was spent in pair search, 60: you might want to increase nstlist (this has no effect on accuracy) 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.019 0.009 199.2 +60: Time: 0.000 0.000 168.5 60: (ns/day) (hour/ns) -60: Performance: 9.166 2.618 -60: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (96 ms) +60: Performance: 614.217 0.039 +60: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (19 ms) 60: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -118846,7 +118883,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to -453838481 +60: Setting the LD random seed to -72353829 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -118867,9 +118904,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.041 0.021 199.4 +60: Time: 0.001 0.001 184.4 60: (ns/day) (hour/ns) -60: Performance: 12.534 1.915 +60: Performance: 487.080 0.049 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Setting nsteps to 4 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) @@ -118906,10 +118943,10 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.055 0.027 199.6 +60: Time: 0.001 0.001 185.8 60: (ns/day) (hour/ns) -60: Performance: 15.782 1.521 -60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (72 ms) +60: Performance: 715.333 0.034 +60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (8 ms) 60: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -118934,7 +118971,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to -1107435554 +60: Setting the LD random seed to -33752577 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -118954,13 +118991,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 23 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.042 0.021 199.4 +60: Time: 0.001 0.000 184.9 60: (ns/day) (hour/ns) -60: Performance: 12.261 1.957 +60: Performance: 520.423 0.046 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Setting nsteps to 4 60: Input file: @@ -118980,7 +119014,7 @@ 60: Run end step 4 60: Run end time 0.004 ps 60: -60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (29 ms) +60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (5 ms) 60: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -119005,7 +119039,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to -478679169 +60: Setting the LD random seed to 1744459771 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -119026,9 +119060,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.037 0.019 199.5 +60: Time: 0.001 0.001 188.7 60: (ns/day) (hour/ns) -60: Performance: 13.970 1.718 +60: Performance: 366.789 0.065 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Setting nsteps to 4 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) @@ -119064,15 +119098,12 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 42 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.035 0.018 199.6 +60: Time: 0.001 0.000 191.5 60: (ns/day) (hour/ns) -60: Performance: 14.669 1.636 -60: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (52 ms) -60: [----------] 6 tests from MdrunTerminationTest (794 ms total) +60: Performance: 540.071 0.044 +60: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (7 ms) +60: [----------] 6 tests from MdrunTerminationTest (66 ms total) 60: 60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 60: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -119132,13 +119163,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.129 0.065 199.9 +60: Time: 0.001 0.001 190.8 60: (ns/day) (hour/ns) -60: Performance: 22.726 1.056 +60: Performance: 2013.924 0.012 60: trr version: GMX_trn_file (double precision) 60: 60: -60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (72 ms) +60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (5 ms) 60: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -119196,13 +119227,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.162 0.081 199.9 +60: Time: 0.002 0.001 195.1 60: (ns/day) (hour/ns) -60: Performance: 18.117 1.325 +60: Performance: 1280.256 0.019 60: 60: -60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (87 ms) -60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (160 ms total) +60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (5 ms) +60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (10 ms total) 60: 60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -119284,9 +119315,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.117 0.059 199.8 +60: Time: 0.002 0.001 193.2 60: (ns/day) (hour/ns) -60: Performance: 24.988 0.960 +60: Performance: 1615.258 0.015 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -119302,13 +119333,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 10 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.7 +60: Time: 0.001 0.001 190.5 60: (ns/day) (hour/ns) -60: Performance: 24.247 0.990 +60: Performance: 1310.362 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -119324,17 +119352,14 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 10 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.7 +60: Time: 0.001 0.001 190.3 60: (ns/day) (hour/ns) -60: Performance: 24.200 0.992 +60: Performance: 1368.649 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (142 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -119414,9 +119439,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.131 0.066 199.9 +60: Time: 0.002 0.001 195.4 60: (ns/day) (hour/ns) -60: Performance: 22.378 1.072 +60: Performance: 1591.062 0.015 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -119433,9 +119458,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.073 0.037 199.9 +60: Time: 0.002 0.001 195.0 60: (ns/day) (hour/ns) -60: Performance: 21.259 1.129 +60: Performance: 821.741 0.029 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -119452,13 +119477,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.072 0.036 199.7 +60: Time: 0.001 0.001 190.4 60: (ns/day) (hour/ns) -60: Performance: 21.583 1.112 +60: Performance: 1004.772 0.024 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (154 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -119527,9 +119552,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.117 0.059 199.8 +60: Time: 0.001 0.001 192.8 60: (ns/day) (hour/ns) -60: Performance: 25.066 0.957 +60: Performance: 2022.519 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 60: @@ -119547,9 +119572,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.7 +60: Time: 0.001 0.001 191.2 60: (ns/day) (hour/ns) -60: Performance: 25.544 0.940 +60: Performance: 1411.290 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 60: @@ -119567,13 +119592,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.032 199.7 +60: Time: 0.001 0.001 191.5 60: (ns/day) (hour/ns) -60: Performance: 24.521 0.979 +60: Performance: 1306.164 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (139 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (9 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -119642,9 +119667,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.117 0.059 199.8 +60: Time: 0.001 0.001 193.1 60: (ns/day) (hour/ns) -60: Performance: 25.028 0.959 +60: Performance: 2072.878 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -119662,9 +119687,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.032 199.7 +60: Time: 0.001 0.001 191.6 60: (ns/day) (hour/ns) -60: Performance: 24.560 0.977 +60: Performance: 1365.212 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -119682,13 +119707,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.6 +60: Time: 0.001 0.001 191.4 60: (ns/day) (hour/ns) -60: Performance: 24.421 0.983 +60: Performance: 1380.233 0.017 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (141 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (9 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -119786,9 +119811,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.131 0.066 199.8 +60: Time: 0.001 0.001 191.5 60: (ns/day) (hour/ns) -60: Performance: 22.376 1.073 +60: Performance: 2004.097 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -119805,9 +119830,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.073 0.036 199.7 +60: Time: 0.001 0.001 189.6 60: (ns/day) (hour/ns) -60: Performance: 21.411 1.121 +60: Performance: 1421.748 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -119824,13 +119849,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.072 0.036 199.7 +60: Time: 0.001 0.001 189.1 60: (ns/day) (hour/ns) -60: Performance: 21.685 1.107 +60: Performance: 1325.809 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (161 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (9 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -119928,9 +119953,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.163 0.082 199.9 +60: Time: 0.002 0.001 195.3 60: (ns/day) (hour/ns) -60: Performance: 17.967 1.336 +60: Performance: 1571.179 0.015 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -119947,9 +119972,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.090 0.045 199.8 +60: Time: 0.001 0.001 194.2 60: (ns/day) (hour/ns) -60: Performance: 17.311 1.386 +60: Performance: 1013.830 0.024 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -119966,13 +119991,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.086 0.043 199.7 +60: Time: 0.001 0.001 192.0 60: (ns/day) (hour/ns) -60: Performance: 18.062 1.329 +60: Performance: 1029.186 0.023 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (188 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (10 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -120059,9 +120084,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.131 0.066 199.8 +60: Time: 0.001 0.001 192.4 60: (ns/day) (hour/ns) -60: Performance: 22.418 1.071 +60: Performance: 2047.389 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.731 to 0.816 60: @@ -120079,9 +120104,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.071 0.035 199.7 +60: Time: 0.001 0.001 190.3 60: (ns/day) (hour/ns) -60: Performance: 21.993 1.091 +60: Performance: 1406.421 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.731 to 0.816 60: @@ -120099,13 +120124,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.071 0.035 199.7 +60: Time: 0.001 0.001 190.8 60: (ns/day) (hour/ns) -60: Performance: 22.027 1.090 +60: Performance: 1313.000 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (157 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (9 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -120192,9 +120217,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.163 0.081 199.9 +60: Time: 0.002 0.001 192.7 60: (ns/day) (hour/ns) -60: Performance: 18.038 1.331 +60: Performance: 1881.097 0.013 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 25, rlist from 0.754 to 0.9 60: @@ -120212,9 +120237,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.088 0.044 199.8 +60: Time: 0.001 0.001 191.2 60: (ns/day) (hour/ns) -60: Performance: 17.556 1.367 +60: Performance: 1324.194 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 25, rlist from 0.754 to 0.9 60: @@ -120232,13 +120257,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.088 0.044 199.8 +60: Time: 0.001 0.001 191.6 60: (ns/day) (hour/ns) -60: Performance: 17.567 1.366 +60: Performance: 1301.473 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (192 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (10 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -120380,9 +120405,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.441 0.220 199.9 +60: Time: 0.004 0.002 195.3 60: (ns/day) (hour/ns) -60: Performance: 6.664 3.602 +60: Performance: 763.300 0.031 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -120399,9 +120424,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.233 0.116 199.9 +60: Time: 0.003 0.002 194.5 60: (ns/day) (hour/ns) -60: Performance: 6.677 3.594 +60: Performance: 472.885 0.051 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -120418,13 +120443,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.228 0.114 199.9 +60: Time: 0.002 0.001 193.1 60: (ns/day) (hour/ns) -60: Performance: 6.804 3.527 +60: Performance: 602.863 0.040 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (528 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (27 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -120566,9 +120591,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.489 0.245 199.9 +60: Time: 0.004 0.002 195.7 60: (ns/day) (hour/ns) -60: Performance: 6.005 3.997 +60: Performance: 669.848 0.036 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -120585,9 +120610,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.261 0.131 199.9 +60: Time: 0.003 0.001 193.7 60: (ns/day) (hour/ns) -60: Performance: 5.959 4.028 +60: Performance: 567.019 0.042 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -120604,13 +120629,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.054 0.027 199.5 +60: Time: 0.003 0.001 193.4 60: (ns/day) (hour/ns) -60: Performance: 28.881 0.831 +60: Performance: 573.701 0.042 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (489 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (25 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -120741,9 +120766,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.426 0.213 199.9 +60: Time: 0.004 0.002 195.9 60: (ns/day) (hour/ns) -60: Performance: 6.893 3.482 +60: Performance: 742.330 0.032 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.745 to 0.873 60: @@ -120761,9 +120786,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.218 0.109 199.9 +60: Time: 0.003 0.001 193.7 60: (ns/day) (hour/ns) -60: Performance: 7.145 3.359 +60: Performance: 596.469 0.040 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.745 to 0.873 60: @@ -120781,13 +120806,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.217 0.109 199.9 +60: Time: 0.003 0.001 193.6 60: (ns/day) (hour/ns) -60: Performance: 7.147 3.358 +60: Performance: 596.578 0.040 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (499 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (35 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -120918,9 +120943,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.656 0.328 200.0 +60: Time: 0.006 0.003 197.4 60: (ns/day) (hour/ns) -60: Performance: 4.475 5.363 +60: Performance: 460.846 0.052 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 40, rlist from 0.727 to 0.874 60: @@ -120938,9 +120963,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.347 0.173 199.9 +60: Time: 0.003 0.002 194.7 60: (ns/day) (hour/ns) -60: Performance: 4.484 5.352 +60: Performance: 491.114 0.049 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 40, rlist from 0.727 to 0.874 60: @@ -120958,14 +120983,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.344 0.172 199.9 +60: Time: 0.003 0.002 194.9 60: (ns/day) (hour/ns) -60: Performance: 4.514 5.317 +60: Performance: 494.090 0.049 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (750 ms) -60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (3547 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (36 ms) +60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (205 ms total) 60: 60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -121077,9 +121102,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.177 0.088 199.8 +60: Time: 0.005 0.002 195.8 60: (ns/day) (hour/ns) -60: Performance: 16.603 1.446 +60: Performance: 609.899 0.039 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -121096,9 +121121,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.095 0.047 199.7 +60: Time: 0.002 0.001 192.5 60: (ns/day) (hour/ns) -60: Performance: 16.381 1.465 +60: Performance: 605.662 0.040 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -121115,13 +121140,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.095 0.047 199.7 +60: Time: 0.002 0.001 192.8 60: (ns/day) (hour/ns) -60: Performance: 16.379 1.465 +60: Performance: 621.118 0.039 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (226 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (25 ms) 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -121231,9 +121256,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.224 0.112 199.9 +60: Time: 0.005 0.002 197.3 60: (ns/day) (hour/ns) -60: Performance: 13.088 1.834 +60: Performance: 642.867 0.037 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -121250,9 +121275,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.123 0.061 199.9 +60: Time: 0.003 0.002 196.1 60: (ns/day) (hour/ns) -60: Performance: 12.655 1.897 +60: Performance: 471.382 0.051 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -121269,13 +121294,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.118 0.059 199.7 +60: Time: 0.003 0.002 191.4 60: (ns/day) (hour/ns) -60: Performance: 13.208 1.817 +60: Performance: 466.394 0.051 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (270 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (26 ms) 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -121374,9 +121399,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.050 0.025 199.5 +60: Time: 0.004 0.002 195.3 60: (ns/day) (hour/ns) -60: Performance: 58.578 0.410 +60: Performance: 772.585 0.031 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.728 to 0.807 60: @@ -121394,9 +121419,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.024 0.012 198.9 +60: Time: 0.003 0.001 192.9 60: (ns/day) (hour/ns) -60: Performance: 63.398 0.379 +60: Performance: 596.033 0.040 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.728 to 0.807 60: @@ -121414,13 +121439,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.003 0.002 193.6 +60: Time: 0.003 0.001 193.2 60: (ns/day) (hour/ns) -60: Performance: 455.388 0.053 +60: Performance: 579.512 0.041 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (127 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (38 ms) 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -121519,9 +121544,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 195.8 +60: Time: 0.004 0.002 195.7 60: (ns/day) (hour/ns) -60: Performance: 490.298 0.049 +60: Performance: 699.749 0.034 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 60: @@ -121539,9 +121564,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.016 0.008 198.3 +60: Time: 0.003 0.001 193.4 60: (ns/day) (hour/ns) -60: Performance: 97.878 0.245 +60: Performance: 547.873 0.044 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 60: @@ -121559,14 +121584,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.014 0.007 198.2 +60: Time: 0.003 0.001 193.3 60: (ns/day) (hour/ns) -60: Performance: 110.988 0.216 +60: Performance: 567.314 0.042 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (130 ms) -60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (754 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (35 ms) +60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (125 ms total) 60: 60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -121653,9 +121678,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.013 0.007 198.4 +60: Time: 0.001 0.001 191.9 60: (ns/day) (hour/ns) -60: Performance: 217.451 0.110 +60: Performance: 1991.786 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -121672,13 +121697,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 11 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.031 0.015 199.2 +60: Time: 0.001 0.001 189.5 60: (ns/day) (hour/ns) -60: Performance: 50.529 0.475 +60: Performance: 1385.510 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -121696,13 +121718,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.096 0.048 199.8 +60: Time: 0.001 0.001 190.6 60: (ns/day) (hour/ns) -60: Performance: 16.166 1.485 +60: Performance: 1305.641 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (84 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (9 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -121771,9 +121793,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.181 0.091 199.9 +60: Time: 0.001 0.001 191.4 60: (ns/day) (hour/ns) -60: Performance: 16.215 1.480 +60: Performance: 2065.927 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -121790,13 +121812,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 12 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.101 0.050 199.8 +60: Time: 0.001 0.001 190.0 60: (ns/day) (hour/ns) -60: Performance: 15.431 1.555 +60: Performance: 1345.500 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -121813,17 +121832,14 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 15 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.102 0.051 199.8 +60: Time: 0.001 0.001 189.6 60: (ns/day) (hour/ns) -60: Performance: 15.240 1.575 +60: Performance: 1377.319 0.017 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (217 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (9 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -121900,9 +121916,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.176 0.088 199.9 +60: Time: 0.001 0.001 191.7 60: (ns/day) (hour/ns) -60: Performance: 16.728 1.435 +60: Performance: 2008.671 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -121920,9 +121936,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.093 0.047 199.8 +60: Time: 0.001 0.001 189.5 60: (ns/day) (hour/ns) -60: Performance: 16.653 1.441 +60: Performance: 1390.828 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -121940,13 +121956,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.099 0.050 199.8 +60: Time: 0.001 0.001 189.9 60: (ns/day) (hour/ns) -60: Performance: 15.686 1.530 +60: Performance: 1344.390 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (218 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (9 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -122031,9 +122047,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.209 0.105 199.9 +60: Time: 0.002 0.001 195.2 60: (ns/day) (hour/ns) -60: Performance: 14.019 1.712 +60: Performance: 1618.228 0.015 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -122051,9 +122067,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.107 0.054 199.9 +60: Time: 0.001 0.001 189.2 60: (ns/day) (hour/ns) -60: Performance: 14.530 1.652 +60: Performance: 1052.433 0.023 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -122071,13 +122087,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.110 0.055 199.8 +60: Time: 0.001 0.001 189.1 60: (ns/day) (hour/ns) -60: Performance: 14.079 1.705 +60: Performance: 1034.409 0.023 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (234 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -122146,9 +122162,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.205 0.103 199.9 +60: Time: 0.002 0.001 195.2 60: (ns/day) (hour/ns) -60: Performance: 14.298 1.679 +60: Performance: 1526.033 0.016 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -122166,9 +122182,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.118 0.059 199.9 +60: Time: 0.001 0.001 193.2 60: (ns/day) (hour/ns) -60: Performance: 13.183 1.821 +60: Performance: 1041.677 0.023 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -122186,13 +122202,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.125 0.062 199.8 +60: Time: 0.001 0.001 188.9 60: (ns/day) (hour/ns) -60: Performance: 12.467 1.925 +60: Performance: 996.788 0.024 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (244 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (10 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -122261,9 +122277,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.229 0.114 199.9 +60: Time: 0.002 0.001 195.4 60: (ns/day) (hour/ns) -60: Performance: 12.833 1.870 +60: Performance: 1443.100 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -122281,9 +122297,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.110 0.055 199.9 +60: Time: 0.002 0.001 193.3 60: (ns/day) (hour/ns) -60: Performance: 14.065 1.706 +60: Performance: 959.827 0.025 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -122301,14 +122317,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.208 0.104 199.9 +60: Time: 0.002 0.001 188.8 60: (ns/day) (hour/ns) -60: Performance: 7.484 3.207 +60: Performance: 924.721 0.026 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (307 ms) -60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact (1306 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (10 ms) +60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact (60 ms total) 60: 60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -122409,13 +122425,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 47 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.120 0.060 199.8 +60: Time: 0.001 0.001 191.1 60: (ns/day) (hour/ns) -60: Performance: 24.426 0.983 +60: Performance: 1958.231 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -122432,9 +122445,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.099 0.050 199.8 +60: Time: 0.001 0.001 189.5 60: (ns/day) (hour/ns) -60: Performance: 15.639 1.535 +60: Performance: 1333.398 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -122451,13 +122464,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.104 0.052 199.8 +60: Time: 0.001 0.001 190.2 60: (ns/day) (hour/ns) -60: Performance: 14.953 1.605 +60: Performance: 1272.529 0.019 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (269 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (9 ms) 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -122537,9 +122550,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.182 0.091 199.9 +60: Time: 0.001 0.001 191.2 60: (ns/day) (hour/ns) -60: Performance: 16.139 1.487 +60: Performance: 1957.608 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -122555,13 +122568,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 15 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.101 0.050 199.8 +60: Time: 0.001 0.001 189.0 60: (ns/day) (hour/ns) -60: Performance: 15.420 1.556 +60: Performance: 1285.570 0.019 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -122577,17 +122587,14 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 17 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.096 0.048 199.8 +60: Time: 0.001 0.001 189.8 60: (ns/day) (hour/ns) -60: Performance: 16.106 1.490 +60: Performance: 1324.732 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (218 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (9 ms) 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -122686,13 +122693,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 29 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.192 0.096 199.9 +60: Time: 0.002 0.001 194.9 60: (ns/day) (hour/ns) -60: Performance: 15.266 1.572 +60: Performance: 1484.480 0.016 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -122708,13 +122712,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 40 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.080 0.040 199.8 +60: Time: 0.002 0.001 194.2 60: (ns/day) (hour/ns) -60: Performance: 19.340 1.241 +60: Performance: 999.231 0.024 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -122730,17 +122731,14 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 41 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.136 0.068 199.8 +60: Time: 0.002 0.001 189.1 60: (ns/day) (hour/ns) -60: Performance: 11.434 2.099 +60: Performance: 935.329 0.026 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (283 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms) 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -122819,13 +122817,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 37 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.150 0.075 199.9 +60: Time: 0.002 0.001 194.7 60: (ns/day) (hour/ns) -60: Performance: 19.585 1.225 +60: Performance: 1514.031 0.016 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -122842,9 +122837,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.002 0.001 193.9 +60: Time: 0.001 0.001 194.0 60: (ns/day) (hour/ns) -60: Performance: 938.559 0.026 +60: Performance: 1012.257 0.024 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -122860,18 +122855,15 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 32 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.032 0.016 199.1 +60: Time: 0.002 0.001 189.6 60: (ns/day) (hour/ns) -60: Performance: 49.125 0.489 +60: Performance: 950.595 0.025 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (137 ms) -60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact (909 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms) +60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact (40 ms total) 60: 60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -122974,9 +122966,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.158 0.079 199.8 +60: Time: 0.001 0.001 190.6 60: (ns/day) (hour/ns) -60: Performance: 18.520 1.296 +60: Performance: 1988.571 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -122994,9 +122986,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.115 0.057 199.8 +60: Time: 0.001 0.001 189.2 60: (ns/day) (hour/ns) -60: Performance: 13.561 1.770 +60: Performance: 1359.521 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123014,13 +123006,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.099 0.050 199.8 +60: Time: 0.001 0.001 188.8 60: (ns/day) (hour/ns) -60: Performance: 15.617 1.537 +60: Performance: 1246.747 0.019 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (238 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -123104,13 +123096,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 15 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.137 0.069 199.8 +60: Time: 0.001 0.001 190.5 60: (ns/day) (hour/ns) -60: Performance: 21.436 1.120 +60: Performance: 2016.561 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123128,9 +123117,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.078 0.039 199.7 +60: Time: 0.001 0.001 189.0 60: (ns/day) (hour/ns) -60: Performance: 19.862 1.208 +60: Performance: 1291.680 0.019 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123148,13 +123137,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.071 0.035 199.7 +60: Time: 0.001 0.001 189.3 60: (ns/day) (hour/ns) -60: Performance: 21.921 1.095 +60: Performance: 1329.051 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (168 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (9 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -123239,9 +123228,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.121 0.061 199.8 +60: Time: 0.001 0.001 191.4 60: (ns/day) (hour/ns) -60: Performance: 24.208 0.991 +60: Performance: 1909.669 0.013 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123259,9 +123248,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.073 0.036 199.7 +60: Time: 0.001 0.001 188.7 60: (ns/day) (hour/ns) -60: Performance: 21.364 1.123 +60: Performance: 1353.877 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123279,13 +123268,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.074 0.037 199.7 +60: Time: 0.001 0.001 189.2 60: (ns/day) (hour/ns) -60: Performance: 21.049 1.140 +60: Performance: 1265.615 0.019 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (161 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (9 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -123374,9 +123363,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.128 0.064 199.8 +60: Time: 0.001 0.001 191.4 60: (ns/day) (hour/ns) -60: Performance: 22.876 1.049 +60: Performance: 1987.930 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123394,9 +123383,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.073 0.037 199.7 +60: Time: 0.001 0.001 189.4 60: (ns/day) (hour/ns) -60: Performance: 21.152 1.135 +60: Performance: 1304.075 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123414,13 +123403,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.066 0.033 199.6 +60: Time: 0.001 0.001 188.9 60: (ns/day) (hour/ns) -60: Performance: 23.633 1.016 +60: Performance: 1330.135 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (154 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (9 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -123489,9 +123478,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.118 0.059 199.8 +60: Time: 0.001 0.001 191.5 60: (ns/day) (hour/ns) -60: Performance: 24.947 0.962 +60: Performance: 1940.344 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123509,9 +123498,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.032 199.6 +60: Time: 0.001 0.001 189.2 60: (ns/day) (hour/ns) -60: Performance: 24.585 0.976 +60: Performance: 1356.129 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123529,13 +123518,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.6 +60: Time: 0.001 0.001 188.8 60: (ns/day) (hour/ns) -60: Performance: 24.376 0.985 +60: Performance: 1280.522 0.019 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (142 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (10 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -123604,9 +123593,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.122 0.061 199.8 +60: Time: 0.001 0.001 191.7 60: (ns/day) (hour/ns) -60: Performance: 24.088 0.996 +60: Performance: 2027.845 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123624,9 +123613,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.066 0.033 199.6 +60: Time: 0.001 0.001 189.0 60: (ns/day) (hour/ns) -60: Performance: 23.553 1.019 +60: Performance: 1273.025 0.019 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123644,13 +123633,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.066 0.033 199.6 +60: Time: 0.001 0.001 188.8 60: (ns/day) (hour/ns) -60: Performance: 23.597 1.017 +60: Performance: 1317.774 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (147 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (9 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -123747,9 +123736,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.122 0.061 199.8 +60: Time: 0.001 0.001 192.0 60: (ns/day) (hour/ns) -60: Performance: 24.090 0.996 +60: Performance: 1919.786 0.013 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123767,9 +123756,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.066 0.033 199.7 +60: Time: 0.001 0.001 188.7 60: (ns/day) (hour/ns) -60: Performance: 23.659 1.014 +60: Performance: 1357.258 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123787,13 +123776,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.066 0.033 199.7 +60: Time: 0.001 0.001 189.4 60: (ns/day) (hour/ns) -60: Performance: 23.585 1.018 +60: Performance: 1335.582 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (147 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (9 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -123870,9 +123859,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.118 0.059 199.8 +60: Time: 0.001 0.001 191.3 60: (ns/day) (hour/ns) -60: Performance: 24.942 0.962 +60: Performance: 1988.571 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123890,9 +123879,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.032 199.7 +60: Time: 0.001 0.001 189.0 60: (ns/day) (hour/ns) -60: Performance: 24.551 0.978 +60: Performance: 1379.649 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -123910,13 +123899,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.032 199.7 +60: Time: 0.001 0.001 189.7 60: (ns/day) (hour/ns) -60: Performance: 24.566 0.977 +60: Performance: 1287.600 0.019 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (142 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (9 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/8 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -123993,9 +123982,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.122 0.061 199.8 +60: Time: 0.001 0.001 191.4 60: (ns/day) (hour/ns) -60: Performance: 23.966 1.001 +60: Performance: 2030.519 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124013,9 +124002,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.066 0.033 199.7 +60: Time: 0.001 0.001 189.4 60: (ns/day) (hour/ns) -60: Performance: 23.670 1.014 +60: Performance: 1303.553 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124033,13 +124022,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.065 0.033 199.6 +60: Time: 0.001 0.001 189.5 60: (ns/day) (hour/ns) -60: Performance: 23.838 1.007 +60: Performance: 1292.191 0.019 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (145 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (9 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/9 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -124140,9 +124129,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.138 0.069 199.9 +60: Time: 0.006 0.003 196.4 60: (ns/day) (hour/ns) -60: Performance: 21.243 1.130 +60: Performance: 493.163 0.049 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124160,9 +124149,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.076 0.038 199.8 +60: Time: 0.003 0.002 194.1 60: (ns/day) (hour/ns) -60: Performance: 20.551 1.168 +60: Performance: 436.145 0.055 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124180,13 +124169,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.073 0.037 199.6 +60: Time: 0.004 0.002 189.4 60: (ns/day) (hour/ns) -60: Performance: 21.282 1.128 +60: Performance: 404.150 0.059 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (162 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (19 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/10 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -124271,9 +124260,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.134 0.067 199.9 +60: Time: 0.004 0.002 195.3 60: (ns/day) (hour/ns) -60: Performance: 21.877 1.097 +60: Performance: 661.150 0.036 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124291,9 +124280,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.074 0.037 199.8 +60: Time: 0.004 0.002 193.5 60: (ns/day) (hour/ns) -60: Performance: 21.086 1.138 +60: Performance: 415.529 0.058 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124311,13 +124300,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.071 0.036 198.0 +60: Time: 0.003 0.002 188.3 60: (ns/day) (hour/ns) -60: Performance: 21.613 1.110 +60: Performance: 443.499 0.054 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (159 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (26 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/11 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -124402,9 +124391,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.139 0.069 199.9 +60: Time: 0.003 0.002 194.9 60: (ns/day) (hour/ns) -60: Performance: 21.183 1.133 +60: Performance: 843.686 0.028 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124422,9 +124411,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.075 0.038 199.8 +60: Time: 0.003 0.001 193.8 60: (ns/day) (hour/ns) -60: Performance: 20.664 1.161 +60: Performance: 555.242 0.043 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124442,13 +124431,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.073 0.037 199.6 +60: Time: 0.003 0.002 164.0 60: (ns/day) (hour/ns) -60: Performance: 21.256 1.129 +60: Performance: 364.575 0.066 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (162 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (23 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/12 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -124537,9 +124526,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.138 0.069 199.9 +60: Time: 0.003 0.001 195.0 60: (ns/day) (hour/ns) -60: Performance: 21.263 1.129 +60: Performance: 989.972 0.024 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124557,9 +124546,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.076 0.038 199.8 +60: Time: 0.002 0.001 193.0 60: (ns/day) (hour/ns) -60: Performance: 20.541 1.168 +60: Performance: 701.245 0.034 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124577,13 +124566,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.073 0.037 199.6 +60: Time: 0.002 0.001 186.8 60: (ns/day) (hour/ns) -60: Performance: 21.302 1.127 +60: Performance: 688.805 0.035 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (162 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (18 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/13 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -124652,9 +124641,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.135 0.068 199.9 +60: Time: 0.003 0.002 195.5 60: (ns/day) (hour/ns) -60: Performance: 21.720 1.105 +60: Performance: 922.797 0.026 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124672,9 +124661,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.080 0.040 199.8 +60: Time: 0.002 0.001 192.9 60: (ns/day) (hour/ns) -60: Performance: 19.495 1.231 +60: Performance: 809.102 0.030 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124692,13 +124681,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.074 0.037 199.3 +60: Time: 0.002 0.001 187.4 60: (ns/day) (hour/ns) -60: Performance: 21.049 1.140 +60: Performance: 724.615 0.033 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (162 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (15 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/14 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -124767,9 +124756,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.149 0.074 199.9 +60: Time: 0.002 0.001 195.0 60: (ns/day) (hour/ns) -60: Performance: 19.719 1.217 +60: Performance: 1214.149 0.020 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124787,9 +124776,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.076 0.038 199.8 +60: Time: 0.002 0.001 192.8 60: (ns/day) (hour/ns) -60: Performance: 20.461 1.173 +60: Performance: 837.783 0.029 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124807,13 +124796,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.073 0.037 199.6 +60: Time: 0.002 0.001 147.5 60: (ns/day) (hour/ns) -60: Performance: 21.118 1.136 +60: Performance: 628.903 0.038 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (167 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (13 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/15 60: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (0 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/16 @@ -124886,9 +124875,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.156 0.078 199.9 +60: Time: 0.003 0.002 195.8 60: (ns/day) (hour/ns) -60: Performance: 18.762 1.279 +60: Performance: 914.306 0.026 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124906,9 +124895,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.085 0.043 199.8 +60: Time: 0.002 0.001 193.0 60: (ns/day) (hour/ns) -60: Performance: 18.293 1.312 +60: Performance: 861.688 0.028 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -124926,14 +124915,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.082 0.041 199.6 +60: Time: 0.002 0.001 188.6 60: (ns/day) (hour/ns) -60: Performance: 18.914 1.269 +60: Performance: 814.762 0.029 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (181 ms) -60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact (2607 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (13 ms) +60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact (219 ms total) 60: 60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 60: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -125004,9 +124993,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.262 0.131 199.9 +60: Time: 0.003 0.002 194.8 60: (ns/day) (hour/ns) -60: Performance: 11.221 2.139 +60: Performance: 909.850 0.026 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -125024,9 +125013,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.140 0.070 199.9 +60: Time: 0.002 0.001 192.7 60: (ns/day) (hour/ns) -60: Performance: 11.137 2.155 +60: Performance: 753.753 0.032 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -125044,14 +125033,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.137 0.068 199.7 +60: Time: 0.002 0.001 187.1 60: (ns/day) (hour/ns) -60: Performance: 11.379 2.109 +60: Performance: 724.615 0.033 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (287 ms) -60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (287 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) +60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (12 ms total) 60: 60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 60: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -125149,9 +125138,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.137 0.069 199.8 +60: Time: 0.002 0.001 191.9 60: (ns/day) (hour/ns) -60: Performance: 21.440 1.119 +60: Performance: 1360.255 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -125168,9 +125157,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.074 0.037 199.6 +60: Time: 0.001 0.001 188.9 60: (ns/day) (hour/ns) -60: Performance: 20.848 1.151 +60: Performance: 1061.683 0.023 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -125187,13 +125176,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.074 0.037 199.6 +60: Time: 0.001 0.001 188.8 60: (ns/day) (hour/ns) -60: Performance: 20.883 1.149 +60: Performance: 1106.716 0.022 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (168 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) 60: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -125289,9 +125278,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.168 0.084 199.9 +60: Time: 0.002 0.001 194.1 60: (ns/day) (hour/ns) -60: Performance: 17.457 1.375 +60: Performance: 1251.390 0.019 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -125308,9 +125297,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.092 0.046 199.8 +60: Time: 0.002 0.001 193.3 60: (ns/day) (hour/ns) -60: Performance: 16.821 1.427 +60: Performance: 830.953 0.029 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI thread @@ -125327,18 +125316,18 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.089 0.044 199.7 +60: Time: 0.002 0.001 189.3 60: (ns/day) (hour/ns) -60: Performance: 17.529 1.369 +60: Performance: 840.807 0.029 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (196 ms) -60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (364 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) +60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (25 ms total) 60: 60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 60: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -60: Setting the AWH bias MC random seed to -131209 +60: Setting the AWH bias MC random seed to 2063529717 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 60: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -125369,7 +125358,7 @@ 60: 3 1 0 158.667 deg 0.000 deg 60: 60: There were 3 notes -60: Setting the AWH bias MC random seed to -88614017 +60: Setting the AWH bias MC random seed to -1476405508 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 60: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -125449,9 +125438,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.171 0.086 199.8 +60: Time: 0.004 0.002 192.2 60: (ns/day) (hour/ns) -60: Performance: 17.173 1.398 +60: Performance: 776.774 0.031 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 25, rlist from 0.748 to 0.878 60: @@ -125469,9 +125458,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.093 0.046 199.6 +60: Time: 0.003 0.001 189.6 60: (ns/day) (hour/ns) -60: Performance: 16.736 1.434 +60: Performance: 564.760 0.042 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 25, rlist from 0.748 to 0.878 60: @@ -125489,15 +125478,15 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.093 0.046 199.6 +60: Time: 0.003 0.002 180.1 60: (ns/day) (hour/ns) -60: Performance: 16.763 1.432 +60: Performance: 511.366 0.047 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (225 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (31 ms) 60: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -60: Setting the AWH bias MC random seed to -539279425 +60: Setting the AWH bias MC random seed to -838999556 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 60: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -125528,7 +125517,7 @@ 60: 3 1 0 158.667 deg 0.000 deg 60: 60: There were 3 notes -60: Setting the AWH bias MC random seed to 2105475066 +60: Setting the AWH bias MC random seed to -36175875 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 60: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -125608,9 +125597,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.212 0.106 199.8 +60: Time: 0.004 0.002 193.0 60: (ns/day) (hour/ns) -60: Performance: 13.876 1.730 +60: Performance: 730.274 0.033 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 25, rlist from 0.748 to 0.878 60: @@ -125628,9 +125617,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.118 0.059 199.7 +60: Time: 0.003 0.001 190.0 60: (ns/day) (hour/ns) -60: Performance: 13.177 1.821 +60: Performance: 548.334 0.044 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 25, rlist from 0.748 to 0.878 60: @@ -125648,14 +125637,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.111 0.055 199.7 +60: Time: 0.003 0.002 190.6 60: (ns/day) (hour/ns) -60: Performance: 14.038 1.710 +60: Performance: 482.826 0.050 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (266 ms) -60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (491 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (31 ms) +60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (63 ms total) 60: 60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 60: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -125748,9 +125737,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.239 0.120 199.9 +60: Time: 0.008 0.004 197.7 60: (ns/day) (hour/ns) -60: Performance: 12.286 1.953 +60: Performance: 378.880 0.063 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 60: @@ -125768,9 +125757,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.126 0.063 199.8 +60: Time: 0.005 0.002 196.1 60: (ns/day) (hour/ns) -60: Performance: 12.298 1.952 +60: Performance: 314.603 0.076 60: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 60: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 60: @@ -125788,14 +125777,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.122 0.061 199.6 +60: Time: 0.005 0.003 191.6 60: (ns/day) (hour/ns) -60: Performance: 12.757 1.881 +60: Performance: 296.742 0.081 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (290 ms) -60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (290 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (41 ms) +60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (41 ms total) 60: 60: [----------] 3 tests from Checking/InitialConstraintsTest 60: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -125825,7 +125814,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc-and-methanol' 60: 1 steps, 0.0 ps. -60: Setting the LD random seed to -4252673 +60: Setting the LD random seed to -318772530 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -125849,15 +125838,12 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 13 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.026 0.013 199.0 +60: Time: 0.001 0.000 184.1 60: (ns/day) (hour/ns) -60: Performance: 13.163 1.823 +60: Performance: 358.445 0.067 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (23 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (4 ms) 60: [ RUN ] Checking/InitialConstraintsTest.Works/1 60: Number of degrees of freedom in T-Coupling group rest is 11.00 60: @@ -125885,7 +125871,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc-and-methanol' 60: 1 steps, 0.0 ps. -60: Setting the LD random seed to -1663107146 +60: Setting the LD random seed to -312475889 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -125910,11 +125896,11 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.056 0.028 199.7 +60: Time: 0.001 0.001 191.6 60: (ns/day) (hour/ns) -60: Performance: 6.215 3.862 +60: Performance: 265.486 0.090 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (35 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (4 ms) 60: [ RUN ] Checking/InitialConstraintsTest.Works/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -125947,7 +125933,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc-and-methanol' 60: 1 steps, 0.0 ps. -60: Setting the LD random seed to -742404 +60: Setting the LD random seed to -269746699 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -125972,17 +125958,17 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.038 0.019 199.2 +60: Time: 0.001 0.000 184.4 60: (ns/day) (hour/ns) -60: Performance: 9.151 2.623 +60: Performance: 363.296 0.066 60: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (31 ms) -60: [----------] 3 tests from Checking/InitialConstraintsTest (91 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (4 ms) +60: [----------] 3 tests from Checking/InitialConstraintsTest (12 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 66 tests from 13 test suites ran. (11798 ms total) +60: [==========] 66 tests from 13 test suites ran. (1023 ms total) 60: [ PASSED ] 66 tests. -60/81 Test #60: MdrunIOTests ................................... Passed 11.84 sec +60/81 Test #60: MdrunIOTests ................................... Passed 1.05 sec test 61 Start 61: MdrunTestsOneRank @@ -126031,7 +126017,7 @@ 61: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 61: starting mdrun 'Channel_coco in octane membrane' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -34722886 +61: Setting the LD random seed to 1450819064 61: 61: Generated 330891 of the 330891 non-bonded parameter combinations 61: @@ -126073,13 +126059,13 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 30 % of the run time was spent in pair search, +61: NOTE: 40 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.770 0.385 200.0 +61: Time: 0.372 0.186 199.9 61: (ns/day) (hour/ns) -61: Performance: 3.363 7.136 +61: Performance: 6.969 3.444 61: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 61: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 61: @@ -126102,15 +126088,15 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 22 % of the run time was spent in pair search, +61: NOTE: 28 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.383 0.192 199.9 +61: Time: 0.251 0.125 199.9 61: (ns/day) (hour/ns) -61: Performance: 6.766 3.547 -61: [ OK ] CompelTest.SwapCanRun (1324 ms) -61: [----------] 1 test from CompelTest (1324 ms total) +61: Performance: 10.338 2.322 +61: [ OK ] CompelTest.SwapCanRun (693 ms) +61: [----------] 1 test from CompelTest (693 ms total) 61: 61: [----------] 6 tests from BondedInteractionsTest 61: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -126151,21 +126137,21 @@ 61: Reading frames from gro file 'A single butane', 4 atoms. 61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 36 % of the run time was spent in pair search, +61: NOTE: 18 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.009 0.005 199.1 +61: Time: 0.000 0.000 187.5 61: (ns/day) (hour/ns) -61: Performance: 18.532 1.295 -61: Setting the LD random seed to -704643341 +61: Performance: 514.755 0.047 +61: Setting the LD random seed to 2144321238 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'butane' 61: 61: This run will generate roughly 0 Mb of data -61: [ OK ] BondedInteractionsTest.NormalBondWorks (11 ms) +61: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) 61: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -126204,21 +126190,21 @@ 61: Reading frames from gro file 'A single butane', 4 atoms. 61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 37 % of the run time was spent in pair search, +61: NOTE: 16 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.009 0.005 199.0 +61: Time: 0.000 0.000 185.5 61: (ns/day) (hour/ns) -61: Performance: 18.916 1.269 -61: Setting the LD random seed to -407717001 +61: Performance: 535.285 0.045 +61: Setting the LD random seed to 2139078390 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'butane' 61: 61: This run will generate roughly 0 Mb of data -61: [ OK ] BondedInteractionsTest.TabulatedBondWorks (11 ms) +61: [ OK ] BondedInteractionsTest.TabulatedBondWorks (3 ms) 61: [ RUN ] BondedInteractionsTest.NormalAngleWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -126257,21 +126243,21 @@ 61: Reading frames from gro file 'A single butane', 4 atoms. 61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 37 % of the run time was spent in pair search, +61: NOTE: 16 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.009 0.005 199.1 +61: Time: 0.000 0.000 186.3 61: (ns/day) (hour/ns) -61: Performance: 18.931 1.268 -61: Setting the LD random seed to 1045845239 +61: Performance: 540.877 0.044 +61: Setting the LD random seed to 2013132727 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'butane' 61: 61: This run will generate roughly 0 Mb of data -61: [ OK ] BondedInteractionsTest.NormalAngleWorks (11 ms) +61: [ OK ] BondedInteractionsTest.NormalAngleWorks (3 ms) 61: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -126310,21 +126296,21 @@ 61: Reading frames from gro file 'A single butane', 4 atoms. 61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 14 % of the run time was spent in pair search, +61: NOTE: 17 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.000 0.000 186.1 +61: Time: 0.000 0.000 186.8 61: (ns/day) (hour/ns) -61: Performance: 335.544 0.072 -61: Setting the LD random seed to -323095157 +61: Performance: 581.682 0.041 +61: Setting the LD random seed to -359665697 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'butane' 61: 61: This run will generate roughly 0 Mb of data -61: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (32 ms) +61: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (3 ms) 61: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -126363,21 +126349,21 @@ 61: Reading frames from gro file 'A single butane', 4 atoms. 61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 21 % of the run time was spent in pair search, +61: NOTE: 14 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.016 0.008 199.4 +61: Time: 0.000 0.000 170.8 61: (ns/day) (hour/ns) -61: Performance: 10.691 2.245 -61: Setting the LD random seed to -573612559 +61: Performance: 498.470 0.048 +61: Setting the LD random seed to 2113294287 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'butane' 61: 61: This run will generate roughly 0 Mb of data -61: [ OK ] BondedInteractionsTest.NormalDihedralWorks (35 ms) +61: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) 61: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -126416,22 +126402,22 @@ 61: Reading frames from gro file 'A single butane', 4 atoms. 61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 38 % of the run time was spent in pair search, +61: NOTE: 17 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.009 0.004 199.2 +61: Time: 0.000 0.000 187.2 61: (ns/day) (hour/ns) -61: Performance: 19.748 1.215 -61: Setting the LD random seed to -6655753 +61: Performance: 563.589 0.043 +61: Setting the LD random seed to -872768689 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'butane' 61: 61: This run will generate roughly 0 Mb of data -61: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (13 ms) -61: [----------] 6 tests from BondedInteractionsTest (117 ms total) +61: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (3 ms) +61: [----------] 6 tests from BondedInteractionsTest (20 ms total) 61: 61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -126463,7 +126449,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'UNNAMED in water' 61: 4 steps, 0.0 ps. -61: Setting the LD random seed to -16810513 +61: Setting the LD random seed to 2133163511 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -126484,9 +126470,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.029 0.014 198.9 +61: Time: 0.007 0.004 197.6 61: (ns/day) (hour/ns) -61: Performance: 30.118 0.797 +61: Performance: 118.427 0.203 61: Generating 1-4 interactions: fudge = 0.5 61: 61: NOTE 1 [file ala.top, line 256]: @@ -126515,7 +126501,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'UNNAMED in water' 61: 4 steps, 0.0 ps. -61: Setting the LD random seed to -269222545 +61: Setting the LD random seed to 2146846578 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -126536,9 +126522,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.125 0.063 199.8 +61: Time: 0.005 0.003 196.4 61: (ns/day) (hour/ns) -61: Performance: 6.904 3.476 +61: Performance: 166.355 0.144 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -126546,7 +126532,7 @@ 61: 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (160 ms) +61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (33 ms) 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 61: Generating 1-4 interactions: fudge = 0.5 61: @@ -126576,7 +126562,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'UNNAMED in water' 61: 4 steps, 0.0 ps. -61: Setting the LD random seed to -1611205122 +61: Setting the LD random seed to 769629421 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -126597,9 +126583,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.137 0.069 199.8 +61: Time: 0.007 0.004 197.4 61: (ns/day) (hour/ns) -61: Performance: 6.305 3.806 +61: Performance: 122.528 0.196 61: Generating 1-4 interactions: fudge = 0.5 61: 61: NOTE 1 [file ala.top, line 256]: @@ -126630,7 +126616,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'UNNAMED in water' 61: 4 steps, 0.0 ps. -61: Setting the LD random seed to -139878545 +61: Setting the LD random seed to -84021803 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: @@ -126651,17 +126637,17 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.137 0.068 199.8 +61: Time: 0.005 0.003 196.3 61: (ns/day) (hour/ns) -61: Performance: 6.307 3.805 +61: Performance: 165.429 0.145 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 61: 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file -61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (219 ms) -61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (380 ms total) +61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (29 ms) +61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (62 ms total) 61: 61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -126684,7 +126670,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 4 steps, 0.0 ps. -61: Setting the LD random seed to -405015047 +61: Setting the LD random seed to -1078018053 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -126699,9 +126685,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.065 0.032 199.6 +61: Time: 0.001 0.001 186.9 61: (ns/day) (hour/ns) -61: Performance: 13.300 1.804 +61: Performance: 721.601 0.033 61: Generating 1-4 interactions: fudge = 0.5 61: Pull group 1 'FirstWaterMolecule' has 3 atoms 61: Pull group 2 'SecondWaterMolecule' has 3 atoms @@ -126723,7 +126709,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 4 steps, 0.0 ps. -61: Setting the LD random seed to -603980290 +61: Setting the LD random seed to -203427857 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -126738,17 +126724,17 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.073 0.037 199.6 +61: Time: 0.001 0.001 188.1 61: (ns/day) (hour/ns) -61: Performance: 11.738 2.045 +61: Performance: 660.087 0.036 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 61: 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (106 ms) -61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (106 ms total) +61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (8 ms) +61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (9 ms total) 61: 61: [----------] 8 tests from FreezeWorks/FreezeGroupTest 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -126824,12 +126810,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.090 0.045 199.7 +61: Time: 0.002 0.001 191.2 61: (ns/day) (hour/ns) -61: Performance: 17.308 1.387 +61: Performance: 842.762 0.028 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (63 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (9 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -126903,12 +126889,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.089 0.044 199.7 +61: Time: 0.002 0.001 190.8 61: (ns/day) (hour/ns) -61: Performance: 17.534 1.369 +61: Performance: 851.342 0.028 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (62 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (9 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -126982,12 +126968,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.117 0.058 199.8 +61: Time: 0.002 0.001 191.0 61: (ns/day) (hour/ns) -61: Performance: 13.295 1.805 +61: Performance: 773.232 0.031 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (76 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (9 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 61: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 61: Parrinello-Rahman is not implemented in md-vv. @@ -127061,12 +127047,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.113 0.056 199.8 +61: Time: 0.002 0.001 192.4 61: (ns/day) (hour/ns) -61: Performance: 13.765 1.744 +61: Performance: 791.048 0.030 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (75 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_5_input.mdp]: @@ -127136,12 +127122,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.113 0.057 199.8 +61: Time: 0.002 0.001 191.9 61: (ns/day) (hour/ns) -61: Performance: 13.757 1.745 +61: Performance: 793.164 0.030 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (75 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (10 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: @@ -127211,12 +127197,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.087 0.044 199.7 +61: Time: 0.002 0.001 191.6 61: (ns/day) (hour/ns) -61: Performance: 17.862 1.344 +61: Performance: 857.836 0.028 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (62 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (12 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -127286,13 +127272,13 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.072 0.036 199.7 +61: Time: 0.002 0.001 191.4 61: (ns/day) (hour/ns) -61: Performance: 21.659 1.108 +61: Performance: 857.159 0.028 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (54 ms) -61: [----------] 8 tests from FreezeWorks/FreezeGroupTest (469 ms total) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (11 ms) +61: [----------] 8 tests from FreezeWorks/FreezeGroupTest (74 ms total) 61: 61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -127332,7 +127318,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to 989787262 +61: Setting gen_seed to -11551789 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -127340,15 +127326,12 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 15 % of the run time was spent in pair search, -61: you might want to increase nstlist (this has no effect on accuracy) -61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.092 0.046 199.8 +61: Time: 0.001 0.001 187.2 61: (ns/day) (hour/ns) -61: Performance: 33.943 0.707 +61: Performance: 2873.560 0.008 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (67 ms) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms) 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -127386,7 +127369,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to 1996347059 +61: Setting gen_seed to -12734543 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -127394,15 +127377,12 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 19 % of the run time was spent in pair search, -61: you might want to increase nstlist (this has no effect on accuracy) -61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.100 0.050 199.8 +61: Time: 0.001 0.001 187.4 61: (ns/day) (hour/ns) -61: Performance: 31.216 0.769 +61: Performance: 2910.746 0.008 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (64 ms) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (3 ms) 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -127440,7 +127420,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -1728678193 +61: Setting gen_seed to -272964108 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -127449,11 +127429,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.125 0.063 199.8 +61: Time: 0.001 0.001 189.5 61: (ns/day) (hour/ns) -61: Performance: 24.847 0.966 +61: Performance: 2609.193 0.009 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (75 ms) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (3 ms) 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -127491,7 +127471,7 @@ 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to 1853058431 +61: Setting gen_seed to -1275626245 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: @@ -127500,19 +127480,19 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.126 0.063 199.8 +61: Time: 0.001 0.001 189.1 61: (ns/day) (hour/ns) -61: Performance: 24.614 0.975 +61: Performance: 2603.985 0.009 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (77 ms) -61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (285 ms total) +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (3 ms) +61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (15 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 22 tests from 6 test suites ran. (2756 ms total) +61: [==========] 22 tests from 6 test suites ran. (925 ms total) 61: [ PASSED ] 21 tests. 61: [ SKIPPED ] 1 test, listed below: 61: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -61/81 Test #61: MdrunTestsOneRank .............................. Passed 2.79 sec +61/81 Test #61: MdrunTestsOneRank .............................. Passed 0.95 sec test 62 Start 62: MdrunTestsTwoRanks @@ -127561,7 +127541,7 @@ 62: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 62: starting mdrun 'Channel_coco in octane membrane' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to 2080325623 +62: Setting the LD random seed to -12636165 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -127606,19 +127586,19 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 0.1%. -62: The balanceable part of the MD step is 36%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 0.0%. +62: Average load imbalance: 10.3%. +62: The balanceable part of the MD step is 23%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 2.4%. 62: 62: -62: NOTE: 12 % of the run time was spent in domain decomposition, -62: 17 % of the run time was spent in pair search, +62: NOTE: 5 % of the run time was spent in domain decomposition, +62: 31 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 1.773 0.443 399.9 +62: Time: 0.675 0.169 399.8 62: (ns/day) (hour/ns) -62: Performance: 2.923 8.212 +62: Performance: 7.672 3.128 62: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 62: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 62: @@ -127641,15 +127621,15 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 13 % of the run time was spent in pair search, +62: NOTE: 22 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 1.419 0.355 399.9 +62: Time: 0.483 0.121 399.5 62: (ns/day) (hour/ns) -62: Performance: 3.651 6.573 -62: [ OK ] CompelTest.SwapCanRun (2063 ms) -62: [----------] 1 test from CompelTest (2063 ms total) +62: Performance: 10.726 2.237 +62: [ OK ] CompelTest.SwapCanRun (696 ms) +62: [----------] 1 test from CompelTest (696 ms total) 62: 62: [----------] 6 tests from BondedInteractionsTest 62: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -127690,22 +127670,22 @@ 62: Reading frames from gro file 'A single butane', 4 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 40 % of the run time was spent in domain decomposition, -62: 20 % of the run time was spent in pair search, +62: NOTE: 17 % of the run time was spent in domain decomposition, +62: 11 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.046 0.012 399.2 +62: Time: 0.001 0.000 376.8 62: (ns/day) (hour/ns) -62: Performance: 7.485 3.207 -62: Setting the LD random seed to -412156683 +62: Performance: 291.426 0.082 +62: Setting the LD random seed to 1327300510 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'butane' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] BondedInteractionsTest.NormalBondWorks (102 ms) +62: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) 62: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -127744,25 +127724,22 @@ 62: Reading frames from gro file 'A single butane', 4 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 72 % of the run time was spent in domain decomposition, -62: 1 % of the run time was spent in pair search, +62: NOTE: 19 % of the run time was spent in domain decomposition, +62: 12 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 8 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.567 0.142 399.9 +62: Time: 0.001 0.000 376.4 62: (ns/day) (hour/ns) -62: Performance: 0.610 39.363 -62: Setting the LD random seed to -83935785 +62: Performance: 330.797 0.073 +62: Setting the LD random seed to 752150487 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'butane' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] BondedInteractionsTest.TabulatedBondWorks (232 ms) +62: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) 62: [ RUN ] BondedInteractionsTest.NormalAngleWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -127801,22 +127778,22 @@ 62: Reading frames from gro file 'A single butane', 4 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 16 % of the run time was spent in domain decomposition, -62: 36 % of the run time was spent in pair search, +62: NOTE: 11 % of the run time was spent in domain decomposition, +62: 7 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.072 0.018 399.5 +62: Time: 0.002 0.000 381.8 62: (ns/day) (hour/ns) -62: Performance: 4.790 5.010 -62: Setting the LD random seed to -641794393 +62: Performance: 203.818 0.118 +62: Setting the LD random seed to -1107902473 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'butane' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] BondedInteractionsTest.NormalAngleWorks (100 ms) +62: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) 62: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -127855,25 +127832,22 @@ 62: Reading frames from gro file 'A single butane', 4 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 57 % of the run time was spent in domain decomposition, -62: 5 % of the run time was spent in pair search, +62: NOTE: 19 % of the run time was spent in domain decomposition, +62: 11 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 14 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.467 0.133 351.9 +62: Time: 0.001 0.000 377.9 62: (ns/day) (hour/ns) -62: Performance: 0.652 36.837 -62: Setting the LD random seed to 2008834033 +62: Performance: 328.101 0.073 +62: Setting the LD random seed to 1588518827 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'butane' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (219 ms) +62: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) 62: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -127912,25 +127886,22 @@ 62: Reading frames from gro file 'A single butane', 4 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 51 % of the run time was spent in domain decomposition, -62: 5 % of the run time was spent in pair search, +62: NOTE: 17 % of the run time was spent in domain decomposition, +62: 11 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 17 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.385 0.106 362.4 +62: Time: 0.001 0.000 377.4 62: (ns/day) (hour/ns) -62: Performance: 0.813 29.508 -62: Setting the LD random seed to -1694804811 +62: Performance: 362.388 0.066 +62: Setting the LD random seed to -671115026 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'butane' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] BondedInteractionsTest.NormalDihedralWorks (196 ms) +62: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) 62: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -127969,23 +127940,23 @@ 62: Reading frames from gro file 'A single butane', 4 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 41 % of the run time was spent in domain decomposition, -62: 4 % of the run time was spent in pair search, +62: NOTE: 18 % of the run time was spent in domain decomposition, +62: 11 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.125 0.031 399.7 +62: Time: 0.001 0.000 376.6 62: (ns/day) (hour/ns) -62: Performance: 2.770 8.665 -62: Setting the LD random seed to -1900675203 +62: Performance: 320.839 0.075 +62: Setting the LD random seed to -327155841 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'butane' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (159 ms) -62: [----------] 6 tests from BondedInteractionsTest (1010 ms total) +62: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) +62: [----------] 6 tests from BondedInteractionsTest (31 ms total) 62: 62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -128017,7 +127988,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'UNNAMED in water' 62: 4 steps, 0.0 ps. -62: Setting the LD random seed to -67903865 +62: Setting the LD random seed to 920255933 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -128037,13 +128008,13 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 5 % of the run time was spent communicating energies, +62: NOTE: 9 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.726 0.182 399.8 +62: Time: 0.011 0.003 391.4 62: (ns/day) (hour/ns) -62: Performance: 2.378 10.093 +62: Performance: 159.270 0.151 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 1 [file ala.top, line 256]: @@ -128072,7 +128043,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'UNNAMED in water' 62: 4 steps, 0.0 ps. -62: Setting the LD random seed to 1336932310 +62: Setting the LD random seed to 1602222079 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -128092,13 +128063,13 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 9 % of the run time was spent communicating energies, +62: NOTE: 12 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.929 0.232 399.9 +62: Time: 0.008 0.002 389.8 62: (ns/day) (hour/ns) -62: Performance: 1.860 12.906 +62: Performance: 200.026 0.120 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -128106,7 +128077,7 @@ 62: 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (715 ms) +62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (43 ms) 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 62: Generating 1-4 interactions: fudge = 0.5 62: @@ -128136,7 +128107,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'UNNAMED in water' 62: 4 steps, 0.0 ps. -62: Setting the LD random seed to -1260462273 +62: Setting the LD random seed to -680798251 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -128156,13 +128127,13 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 9 % of the run time was spent communicating energies, +62: NOTE: 8 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 1.334 0.348 383.9 +62: Time: 0.011 0.003 391.3 62: (ns/day) (hour/ns) -62: Performance: 1.243 19.307 +62: Performance: 157.656 0.152 62: Generating 1-4 interactions: fudge = 0.5 62: 62: NOTE 1 [file ala.top, line 256]: @@ -128193,7 +128164,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'UNNAMED in water' 62: 4 steps, 0.0 ps. -62: Setting the LD random seed to -9586790 +62: Setting the LD random seed to -37782193 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -128213,21 +128184,21 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 17 % of the run time was spent communicating energies, +62: NOTE: 12 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.651 0.163 399.8 +62: Time: 0.008 0.002 389.1 62: (ns/day) (hour/ns) -62: Performance: 2.653 9.047 +62: Performance: 199.586 0.120 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 62: 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (845 ms) -62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1560 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (38 ms) +62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (82 ms total) 62: 62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -128250,7 +128221,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'spc2' 62: 4 steps, 0.0 ps. -62: Setting the LD random seed to -117514402 +62: Setting the LD random seed to 2104479598 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -128264,14 +128235,13 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 17 % of the run time was spent in domain decomposition, -62: 1 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) +62: NOTE: 26 % of the run time was spent communicating energies, +62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.485 0.121 399.7 +62: Time: 0.003 0.001 373.5 62: (ns/day) (hour/ns) -62: Performance: 3.560 6.742 +62: Performance: 533.944 0.045 62: Generating 1-4 interactions: fudge = 0.5 62: Pull group 1 'FirstWaterMolecule' has 3 atoms 62: Pull group 2 'SecondWaterMolecule' has 3 atoms @@ -128293,7 +128263,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'spc2' 62: 4 steps, 0.0 ps. -62: Setting the LD random seed to -100827969 +62: Setting the LD random seed to -35799041 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -128307,21 +128277,21 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 19 % of the run time was spent communicating energies, +62: NOTE: 33 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.552 0.140 394.3 +62: Time: 0.005 0.001 368.6 62: (ns/day) (hour/ns) -62: Performance: 3.085 7.778 +62: Performance: 301.037 0.080 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 62: 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (480 ms) -62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (480 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (18 ms) +62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (18 ms total) 62: 62: [----------] 8 tests from FreezeWorks/FreezeGroupTest 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -128399,28 +128369,27 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 44.7%. -62: The balanceable part of the MD step is 40%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 17.8%. +62: Average load imbalance: 27.1%. +62: The balanceable part of the MD step is 48%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 13.0%. 62: -62: NOTE: 17.8 % of the available CPU time was lost due to load imbalance +62: NOTE: 13.0 % of the available CPU time was lost due to load imbalance 62: in the domain decomposition. 62: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 62: You can also consider manually changing the decomposition (option -dd); 62: e.g. by using fewer domains along the box dimension in which there is 62: considerable inhomogeneity in the simulated system. 62: -62: NOTE: 28 % of the run time was spent in domain decomposition, -62: 1 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) +62: NOTE: 21 % of the run time was spent communicating energies, +62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 1.098 0.276 397.7 +62: Time: 0.007 0.002 370.8 62: (ns/day) (hour/ns) -62: Performance: 2.817 8.519 +62: Performance: 407.152 0.059 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (526 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (23 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -128496,28 +128465,27 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 14.7%. -62: The balanceable part of the MD step is 43%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 6.4%. +62: Average load imbalance: 25.4%. +62: The balanceable part of the MD step is 48%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 12.2%. 62: -62: NOTE: 6.4 % of the available CPU time was lost due to load imbalance +62: NOTE: 12.2 % of the available CPU time was lost due to load imbalance 62: in the domain decomposition. 62: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 62: You can also consider manually changing the decomposition (option -dd); 62: e.g. by using fewer domains along the box dimension in which there is 62: considerable inhomogeneity in the simulated system. 62: -62: NOTE: 20 % of the run time was spent in domain decomposition, -62: 2 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) +62: NOTE: 27 % of the run time was spent communicating energies, +62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.755 0.189 399.4 +62: Time: 0.008 0.002 383.1 62: (ns/day) (hour/ns) -62: Performance: 4.115 5.832 +62: Performance: 353.741 0.068 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (350 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (20 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -128593,31 +128561,27 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 20.9%. -62: The balanceable part of the MD step is 42%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 8.7%. +62: Average load imbalance: 27.0%. +62: The balanceable part of the MD step is 52%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 14.0%. 62: -62: NOTE: 8.7 % of the available CPU time was lost due to load imbalance +62: NOTE: 14.0 % of the available CPU time was lost due to load imbalance 62: in the domain decomposition. 62: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 62: You can also consider manually changing the decomposition (option -dd); 62: e.g. by using fewer domains along the box dimension in which there is 62: considerable inhomogeneity in the simulated system. 62: -62: NOTE: 22 % of the run time was spent in domain decomposition, -62: 1 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) -62: -62: NOTE: 22 % of the run time was spent communicating energies, +62: NOTE: 16 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 2.376 0.630 377.2 +62: Time: 0.008 0.002 385.2 62: (ns/day) (hour/ns) -62: Performance: 1.235 19.440 +62: Performance: 378.012 0.063 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (1713 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (19 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 62: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 62: Parrinello-Rahman is not implemented in md-vv. @@ -128690,16 +128654,16 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 7 % of the run time was spent communicating energies, +62: NOTE: 31 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.410 0.106 384.7 +62: Time: 0.009 0.002 393.0 62: (ns/day) (hour/ns) -62: Performance: 7.303 3.286 +62: Performance: 338.592 0.071 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (165 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (19 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_5_input.mdp]: @@ -128768,16 +128732,16 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 30 % of the run time was spent communicating energies, +62: NOTE: 21 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 2.597 0.656 395.9 +62: Time: 0.005 0.001 384.2 62: (ns/day) (hour/ns) -62: Performance: 1.186 20.244 +62: Performance: 552.374 0.043 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (1444 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (16 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: @@ -128846,17 +128810,16 @@ 62: 62: Writing final coordinates. 62: -62: NOTE: 20 % of the run time was spent in domain decomposition, -62: 1 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) +62: NOTE: 18 % of the run time was spent communicating energies, +62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 1.454 0.382 380.7 +62: Time: 0.005 0.001 385.0 62: (ns/day) (hour/ns) -62: Performance: 2.036 11.788 +62: Performance: 602.307 0.040 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (568 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (18 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -128925,14 +128888,17 @@ 62: 62: Writing final coordinates. 62: +62: NOTE: 16 % of the run time was spent communicating energies, +62: you might want to increase some nst* mdp options +62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.776 0.194 399.4 +62: Time: 0.005 0.001 380.6 62: (ns/day) (hour/ns) -62: Performance: 4.002 5.996 +62: Performance: 600.643 0.040 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (343 ms) -62: [----------] 8 tests from FreezeWorks/FreezeGroupTest (5112 ms total) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (18 ms) +62: [----------] 8 tests from FreezeWorks/FreezeGroupTest (138 ms total) 62: 62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -128972,7 +128938,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -1249912833 +62: Setting gen_seed to -135334041 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -128983,27 +128949,20 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 15.3%. -62: The balanceable part of the MD step is 54%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 8.3%. +62: Average load imbalance: 0.8%. +62: The balanceable part of the MD step is 50%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.4%. 62: -62: NOTE: 8.3 % of the available CPU time was lost due to load imbalance -62: in the domain decomposition. -62: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -62: You can also consider manually changing the decomposition (option -dd); -62: e.g. by using fewer domains along the box dimension in which there is -62: considerable inhomogeneity in the simulated system. 62: -62: NOTE: 17 % of the run time was spent in domain decomposition, -62: 6 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) +62: NOTE: 28 % of the run time was spent communicating energies, +62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.283 0.071 399.6 +62: Time: 0.005 0.001 371.6 62: (ns/day) (hour/ns) -62: Performance: 21.974 1.092 +62: Performance: 1092.535 0.022 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (120 ms) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (11 ms) 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -129041,7 +129000,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -69244996 +62: Setting gen_seed to 1979185520 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -129052,24 +129011,20 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 1.1%. -62: The balanceable part of the MD step is 39%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 0.4%. -62: +62: Average load imbalance: 0.1%. +62: The balanceable part of the MD step is 50%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.1%. 62: -62: NOTE: 25 % of the run time was spent in domain decomposition, -62: 1 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 9 % of the run time was spent communicating energies, +62: NOTE: 28 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 2.957 0.739 400.0 +62: Time: 0.005 0.001 370.4 62: (ns/day) (hour/ns) -62: Performance: 2.104 11.409 +62: Performance: 1114.468 0.022 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (1611 ms) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (11 ms) 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -129107,7 +129062,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to 2042592703 +62: Setting gen_seed to -404005987 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -129118,24 +129073,20 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 4.7%. -62: The balanceable part of the MD step is 38%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 1.8%. -62: +62: Average load imbalance: 0.5%. +62: The balanceable part of the MD step is 54%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.3%. 62: -62: NOTE: 15 % of the run time was spent in domain decomposition, -62: 2 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 17 % of the run time was spent communicating energies, +62: NOTE: 26 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 1.424 0.356 399.9 +62: Time: 0.005 0.001 372.2 62: (ns/day) (hour/ns) -62: Performance: 4.368 5.494 +62: Performance: 1088.888 0.022 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (1201 ms) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (11 ms) 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -129173,7 +129124,7 @@ 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -1112277577 +62: Setting gen_seed to 1728052667 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -129184,32 +129135,28 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 6.9%. -62: The balanceable part of the MD step is 39%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 2.7%. -62: +62: Average load imbalance: 0.4%. +62: The balanceable part of the MD step is 56%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.2%. 62: -62: NOTE: 22 % of the run time was spent in domain decomposition, -62: 2 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 5 % of the run time was spent communicating energies, +62: NOTE: 27 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 1.263 0.316 399.9 +62: Time: 0.005 0.001 374.2 62: (ns/day) (hour/ns) -62: Performance: 4.926 4.872 +62: Performance: 1061.597 0.023 62: -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (403 ms) -62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (3337 ms total) +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (11 ms) +62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (45 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 22 tests from 6 test suites ran. (13644 ms total) +62: [==========] 22 tests from 6 test suites ran. (1078 ms total) 62: [ PASSED ] 21 tests. 62: [ SKIPPED ] 1 test, listed below: 62: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -62/81 Test #62: MdrunTestsTwoRanks ............................. Passed 13.67 sec +62/81 Test #62: MdrunTestsTwoRanks ............................. Passed 1.11 sec test 63 Start 63: MdrunSingleRankAlgorithmsTests @@ -129245,7 +129192,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 63: 10 steps, 0.0 ps. -63: Setting the LD random seed to -125895187 +63: Setting the LD random seed to -135235 63: 63: Generated 2145 of the 2145 non-bonded parameter combinations 63: @@ -129272,11 +129219,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.219 0.110 199.9 +63: Time: 0.011 0.005 198.2 63: (ns/day) (hour/ns) -63: Performance: 17.316 1.386 -63: [ OK ] OriresTest.OriresCanRun (465 ms) -63: [----------] 1 test from OriresTest (465 ms total) +63: Performance: 358.316 0.067 +63: [ OK ] OriresTest.OriresCanRun (142 ms) +63: [----------] 1 test from OriresTest (142 ms total) 63: 63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 63: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -129307,7 +129254,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'Dipoles' 63: 20 steps, 0.1 ps. -63: Setting the LD random seed to -279183658 +63: Setting the LD random seed to -1929948771 63: 63: Generated 1 of the 1 non-bonded parameter combinations 63: @@ -129326,13 +129273,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.677 0.339 200.0 +63: Time: 0.029 0.015 199.4 63: (ns/day) (hour/ns) -63: Performance: 13.397 1.791 +63: Performance: 312.173 0.077 63: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 63: -63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (379 ms) +63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (26 ms) 63: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 63: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 63: The supported numbers are > 1. @@ -129375,7 +129322,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'Dipoles' 63: 20 steps, 0.1 ps. -63: Setting the LD random seed to 985656735 +63: Setting the LD random seed to -308480041 63: 63: Generated 1 of the 1 non-bonded parameter combinations 63: @@ -129392,18 +129339,18 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.621 0.311 200.0 +63: Time: 0.014 0.007 198.8 63: (ns/day) (hour/ns) -63: Performance: 14.605 1.643 +63: Performance: 659.527 0.036 63: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (347 ms) -63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (727 ms total) +63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (14 ms) +63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (40 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 4 tests from 2 test suites ran. (1223 ms total) +63: [==========] 4 tests from 2 test suites ran. (205 ms total) 63: [ PASSED ] 4 tests. -63/81 Test #63: MdrunSingleRankAlgorithmsTests ................. Passed 1.25 sec +63/81 Test #63: MdrunSingleRankAlgorithmsTests ................. Passed 0.22 sec test 64 Start 64: MdrunNonIntegratorTests @@ -129424,9 +129371,9 @@ 64: 64: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 64: total useful -64: Ewald all geom. 4xM 0.539 0.5386 1.9672 1.1691 -64: [ OK ] NonbondedBenchTest.BasicEndToEndTest (63 ms) -64: [----------] 1 test from NonbondedBenchTest (63 ms total) +64: Ewald all geom. 4xM 0.420 0.4198 2.5241 1.5001 +64: [ OK ] NonbondedBenchTest.BasicEndToEndTest (58 ms) +64: [----------] 1 test from NonbondedBenchTest (58 ms total) 64: 64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -129482,7 +129429,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (688 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (253 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -129539,7 +129486,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (911 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (261 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -129595,7 +129542,7 @@ 64: turning H bonds into constraints... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (252 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (61 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -129658,7 +129605,7 @@ 64: turning H bonds into constraints... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (263 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (61 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -129728,7 +129675,7 @@ 64: Converted 15 Constraints with virtual sites to connections, 7 left 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (138 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -129805,8 +129752,8 @@ 64: Converted 15 Constraints with virtual sites to connections, 7 left 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (170 ms) -64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (2424 ms total) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) +64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (657 ms total) 64: 64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -129850,7 +129797,7 @@ 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (17 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -129895,7 +129842,7 @@ 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (20 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -129950,7 +129897,7 @@ 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (26 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -130004,7 +129951,7 @@ 64: Excluding 3 bonded neighbours molecule type 'Glycine' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (161 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (61 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -130061,7 +130008,7 @@ 64: Excluding 3 bonded neighbours molecule type 'Glycine' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (168 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (61 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -130133,8 +130080,8 @@ 64: Excluding 3 bonded neighbours molecule type 'Glycine' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (168 ms) -64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (562 ms total) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (62 ms) +64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (196 ms total) 64: 64: [----------] 5 tests from NormalModesWorks/NormalModesTest 64: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 @@ -130199,7 +130146,7 @@ 64: Full matrix storage format, nrow=18, ncols=18 64: Writing eigenfrequencies - negative eigenvalues will be set to zero. 64: Cannot compute entropy when -first = 7 -64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (306 ms) +64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (6 ms) 64: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: @@ -130271,7 +130218,7 @@ 64: Full matrix storage format, nrow=768, ncols=768 64: Writing eigenfrequencies - negative eigenvalues will be set to zero. 64: Cannot compute entropy when -first = 7 -64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (9684 ms) +64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (780 ms) 64: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: @@ -130334,7 +130281,7 @@ 64: Full matrix storage format, nrow=18, ncols=18 64: Writing eigenfrequencies - negative eigenvalues will be set to zero. 64: Cannot compute entropy when -first = 7 -64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (778 ms) +64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (263 ms) 64: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: @@ -130400,7 +130347,7 @@ 64: Full matrix storage format, nrow=9, ncols=9 64: Writing eigenfrequencies - negative eigenvalues will be set to zero. 64: Cannot compute entropy when -first = 7 -64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (674 ms) +64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (265 ms) 64: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: @@ -130465,8 +130412,8 @@ 64: Full matrix storage format, nrow=18, ncols=18 64: Writing eigenfrequencies - negative eigenvalues will be set to zero. 64: Cannot compute entropy when -first = 7 -64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (27 ms) -64: [----------] 5 tests from NormalModesWorks/NormalModesTest (11472 ms total) +64: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (4 ms) +64: [----------] 5 tests from NormalModesWorks/NormalModesTest (1321 ms total) 64: 64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -130517,9 +130464,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.032 0.016 199.3 +64: Time: 0.001 0.001 192.0 64: (ns/day) (hour/ns) -64: Performance: 91.507 0.262 +64: Performance: 1920.983 0.012 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -130535,18 +130482,18 @@ 64: trr version: GMX_trn_file (double precision) 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 60 % of the run time was spent in pair search, +64: NOTE: 20 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.041 0.020 199.8 +64: Time: 0.001 0.000 193.2 64: (ns/day) (hour/ns) -64: Performance: 71.676 0.335 +64: Performance: 4332.344 0.006 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (103 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (6 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -130594,13 +130541,10 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 17 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.020 0.010 199.3 +64: Time: 0.002 0.001 195.3 64: (ns/day) (hour/ns) -64: Performance: 145.410 0.165 +64: Performance: 1546.722 0.016 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -130615,18 +130559,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 57 % of the run time was spent in pair search, +64: NOTE: 19 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.071 0.036 199.9 +64: Time: 0.001 0.000 192.8 64: (ns/day) (hour/ns) -64: Performance: 41.199 0.583 +64: Performance: 4005.588 0.006 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (84 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (6 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -130671,9 +130615,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.218 0.109 199.9 +64: Time: 0.001 0.001 192.5 64: (ns/day) (hour/ns) -64: Performance: 13.467 1.782 +64: Performance: 2029.850 0.012 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 64: @@ -130689,18 +130633,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 41 % of the run time was spent in pair search, +64: NOTE: 21 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.071 0.035 199.8 +64: Time: 0.001 0.000 193.0 64: (ns/day) (hour/ns) -64: Performance: 41.402 0.580 +64: Performance: 4378.531 0.005 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (170 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (5 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -130745,9 +130689,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.238 0.119 199.9 +64: Time: 0.001 0.001 193.3 64: (ns/day) (hour/ns) -64: Performance: 12.335 1.946 +64: Performance: 2098.295 0.011 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 64: @@ -130763,18 +130707,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 41 % of the run time was spent in pair search, +64: NOTE: 19 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.071 0.036 199.9 +64: Time: 0.001 0.000 193.3 64: (ns/day) (hour/ns) -64: Performance: 41.156 0.583 +64: Performance: 4228.273 0.006 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (177 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (5 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -130832,9 +130776,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.260 0.130 199.9 +64: Time: 0.005 0.002 196.3 64: (ns/day) (hour/ns) -64: Performance: 11.287 2.126 +64: Performance: 627.991 0.038 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -130849,18 +130793,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 50 % of the run time was spent in pair search, +64: NOTE: 29 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.059 0.029 199.8 +64: Time: 0.001 0.000 193.2 64: (ns/day) (hour/ns) -64: Performance: 49.796 0.482 +64: Performance: 3330.051 0.007 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (1005 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (268 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -130918,9 +130862,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.258 0.129 199.9 +64: Time: 0.005 0.002 197.4 64: (ns/day) (hour/ns) -64: Performance: 11.402 2.105 +64: Performance: 621.028 0.039 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -130935,18 +130879,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 47 % of the run time was spent in pair search, +64: NOTE: 26 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.051 0.026 199.8 +64: Time: 0.001 0.000 193.0 64: (ns/day) (hour/ns) -64: Performance: 57.147 0.420 +64: Performance: 3606.905 0.007 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (753 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (268 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -131000,9 +130944,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.199 0.099 199.9 +64: Time: 0.004 0.002 196.4 64: (ns/day) (hour/ns) -64: Performance: 14.783 1.624 +64: Performance: 713.941 0.034 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 100, rlist from 0.734 to 0.826 64: @@ -131018,18 +130962,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 35 % of the run time was spent in pair search, +64: NOTE: 25 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.047 0.024 199.8 +64: Time: 0.001 0.000 193.3 64: (ns/day) (hour/ns) -64: Performance: 62.448 0.384 +64: Performance: 3514.315 0.007 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (684 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (267 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -131083,9 +131027,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.168 0.084 199.9 +64: Time: 0.005 0.002 196.5 64: (ns/day) (hour/ns) -64: Performance: 17.473 1.374 +64: Performance: 629.853 0.038 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 64: @@ -131101,18 +131045,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 42 % of the run time was spent in pair search, +64: NOTE: 24 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.040 0.020 199.7 +64: Time: 0.001 0.000 193.8 64: (ns/day) (hour/ns) -64: Performance: 73.779 0.325 +64: Performance: 3540.571 0.007 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (660 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (267 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -131192,9 +131136,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.419 0.209 199.9 +64: Time: 0.004 0.002 195.2 64: (ns/day) (hour/ns) -64: Performance: 7.012 3.423 +64: Performance: 762.261 0.031 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -131209,18 +131153,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 31 % of the run time was spent in pair search, +64: NOTE: 18 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.080 0.040 199.8 +64: Time: 0.001 0.001 194.3 64: (ns/day) (hour/ns) -64: Performance: 36.906 0.650 +64: Performance: 2125.075 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (289 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (14 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -131300,9 +131244,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.742 0.371 200.0 +64: Time: 0.004 0.002 195.8 64: (ns/day) (hour/ns) -64: Performance: 3.959 6.062 +64: Performance: 700.227 0.034 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -131317,18 +131261,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 33 % of the run time was spent in pair search, +64: NOTE: 18 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.050 0.025 199.7 +64: Time: 0.001 0.001 194.7 64: (ns/day) (hour/ns) -64: Performance: 58.611 0.409 +64: Performance: 2117.043 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (447 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (14 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -131404,9 +131348,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.396 0.198 199.9 +64: Time: 0.004 0.002 195.9 64: (ns/day) (hour/ns) -64: Performance: 7.407 3.240 +64: Performance: 774.041 0.031 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 100, rlist from 0.745 to 0.873 64: @@ -131422,18 +131366,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 46 % of the run time was spent in pair search, +64: NOTE: 18 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.109 0.055 199.9 +64: Time: 0.001 0.001 194.3 64: (ns/day) (hour/ns) -64: Performance: 26.890 0.893 +64: Performance: 2076.371 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (298 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (22 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -131509,9 +131453,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.987 0.494 200.0 +64: Time: 0.005 0.002 196.6 64: (ns/day) (hour/ns) -64: Performance: 2.976 8.066 +64: Performance: 594.078 0.040 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 40, rlist from 0.727 to 0.874 64: @@ -131527,19 +131471,19 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 41 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.086 0.043 199.8 +64: Time: 0.001 0.001 194.1 64: (ns/day) (hour/ns) -64: Performance: 34.047 0.705 +64: Performance: 2050.797 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (630 ms) -64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (5306 ms total) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (20 ms) +64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1166 ms total) 64: 64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -131605,9 +131549,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.276 0.138 199.9 +64: Time: 0.004 0.002 194.8 64: (ns/day) (hour/ns) -64: Performance: 10.619 2.260 +64: Performance: 787.699 0.030 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -131622,18 +131566,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.062 0.031 199.7 +64: Time: 0.002 0.001 194.1 64: (ns/day) (hour/ns) -64: Performance: 47.413 0.506 +64: Performance: 1646.777 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (206 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -131697,9 +131641,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.179 0.090 199.8 +64: Time: 0.004 0.002 194.6 64: (ns/day) (hour/ns) -64: Performance: 16.370 1.466 +64: Performance: 811.352 0.030 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -131714,18 +131658,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.6 +64: Time: 0.002 0.001 194.3 64: (ns/day) (hour/ns) -64: Performance: 67.110 0.358 +64: Performance: 1668.633 0.014 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (137 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -131789,9 +131733,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.176 0.088 199.8 +64: Time: 0.004 0.002 194.4 64: (ns/day) (hour/ns) -64: Performance: 16.717 1.436 +64: Performance: 800.701 0.030 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -131806,18 +131750,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 39 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.045 0.022 199.5 +64: Time: 0.002 0.001 194.0 64: (ns/day) (hour/ns) -64: Performance: 65.764 0.365 +64: Performance: 1699.943 0.014 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (134 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -131881,9 +131825,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.175 0.087 199.8 +64: Time: 0.004 0.002 194.8 64: (ns/day) (hour/ns) -64: Performance: 16.803 1.428 +64: Performance: 805.622 0.030 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -131898,18 +131842,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.043 0.022 199.6 +64: Time: 0.002 0.001 194.2 64: (ns/day) (hour/ns) -64: Performance: 67.462 0.356 +64: Performance: 1674.985 0.014 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (133 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -131973,9 +131917,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.174 0.087 199.8 +64: Time: 0.004 0.002 194.4 64: (ns/day) (hour/ns) -64: Performance: 16.837 1.425 +64: Performance: 814.786 0.029 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -131990,18 +131934,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.6 +64: Time: 0.002 0.001 193.8 64: (ns/day) (hour/ns) -64: Performance: 67.302 0.357 +64: Performance: 1631.945 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (133 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -132065,9 +132009,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.175 0.087 199.8 +64: Time: 0.005 0.002 195.6 64: (ns/day) (hour/ns) -64: Performance: 16.797 1.429 +64: Performance: 601.620 0.040 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -132082,18 +132026,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.6 +64: Time: 0.002 0.001 193.6 64: (ns/day) (hour/ns) -64: Performance: 67.231 0.357 +64: Performance: 1624.201 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (133 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -132157,9 +132101,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.174 0.087 199.8 +64: Time: 0.004 0.002 194.7 64: (ns/day) (hour/ns) -64: Performance: 16.825 1.426 +64: Performance: 795.428 0.030 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -132174,18 +132118,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 32 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.052 0.026 199.7 +64: Time: 0.002 0.001 193.6 64: (ns/day) (hour/ns) -64: Performance: 56.630 0.424 +64: Performance: 1660.090 0.014 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (137 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -132248,13 +132192,10 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 11 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.217 0.108 199.8 +64: Time: 0.004 0.002 194.8 64: (ns/day) (hour/ns) -64: Performance: 13.552 1.771 +64: Performance: 811.566 0.030 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -132269,18 +132210,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 41 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.063 0.031 199.8 +64: Time: 0.002 0.001 193.5 64: (ns/day) (hour/ns) -64: Performance: 46.733 0.514 +64: Performance: 1656.964 0.014 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (189 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -132344,9 +132285,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.191 0.096 199.8 +64: Time: 0.004 0.002 194.7 64: (ns/day) (hour/ns) -64: Performance: 15.370 1.561 +64: Performance: 794.915 0.030 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -132361,18 +132302,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 32 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.052 0.026 199.7 +64: Time: 0.002 0.001 193.4 64: (ns/day) (hour/ns) -64: Performance: 56.845 0.422 +64: Performance: 1646.337 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (152 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -132436,9 +132377,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.185 0.092 199.8 +64: Time: 0.003 0.002 194.4 64: (ns/day) (hour/ns) -64: Performance: 15.903 1.509 +64: Performance: 816.730 0.029 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -132453,18 +132394,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 32 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.052 0.026 199.7 +64: Time: 0.002 0.001 193.5 64: (ns/day) (hour/ns) -64: Performance: 56.049 0.428 +64: Performance: 1719.395 0.014 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (147 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -132528,9 +132469,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.189 0.094 199.8 +64: Time: 0.004 0.002 194.7 64: (ns/day) (hour/ns) -64: Performance: 15.552 1.543 +64: Performance: 800.285 0.030 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -132545,18 +132486,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.043 0.022 199.6 +64: Time: 0.002 0.001 193.3 64: (ns/day) (hour/ns) -64: Performance: 67.464 0.356 +64: Performance: 1643.263 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (140 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -132620,9 +132561,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.236 0.118 199.9 +64: Time: 0.005 0.002 197.1 64: (ns/day) (hour/ns) -64: Performance: 12.444 1.929 +64: Performance: 643.404 0.037 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -132637,18 +132578,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 39 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.045 0.022 199.6 +64: Time: 0.002 0.001 193.4 64: (ns/day) (hour/ns) -64: Performance: 65.739 0.365 +64: Performance: 1664.575 0.014 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (168 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -132712,9 +132653,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.242 0.121 199.9 +64: Time: 0.004 0.002 197.2 64: (ns/day) (hour/ns) -64: Performance: 12.130 1.979 +64: Performance: 656.150 0.037 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -132729,18 +132670,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.6 +64: Time: 0.002 0.001 194.3 64: (ns/day) (hour/ns) -64: Performance: 67.260 0.357 +64: Performance: 1693.401 0.014 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (164 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -132804,9 +132745,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.231 0.116 199.9 +64: Time: 0.004 0.002 197.1 64: (ns/day) (hour/ns) -64: Performance: 12.709 1.888 +64: Performance: 650.675 0.037 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -132821,18 +132762,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 32 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.051 0.026 199.7 +64: Time: 0.002 0.001 193.9 64: (ns/day) (hour/ns) -64: Performance: 57.052 0.421 +64: Performance: 1642.825 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (169 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -132896,9 +132837,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.223 0.111 199.9 +64: Time: 0.005 0.002 197.1 64: (ns/day) (hour/ns) -64: Performance: 13.178 1.821 +64: Performance: 634.655 0.038 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -132913,18 +132854,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.6 +64: Time: 0.002 0.001 193.6 64: (ns/day) (hour/ns) -64: Performance: 67.010 0.358 +64: Performance: 1635.411 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (155 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -132988,9 +132929,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.222 0.111 199.9 +64: Time: 0.004 0.002 197.0 64: (ns/day) (hour/ns) -64: Performance: 13.200 1.818 +64: Performance: 649.441 0.037 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -133005,18 +132946,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.043 0.022 199.7 +64: Time: 0.002 0.001 193.7 64: (ns/day) (hour/ns) -64: Performance: 67.434 0.356 +64: Performance: 1686.910 0.014 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (155 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -133080,9 +133021,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.220 0.110 199.9 +64: Time: 0.004 0.002 196.8 64: (ns/day) (hour/ns) -64: Performance: 13.323 1.801 +64: Performance: 646.781 0.037 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -133097,18 +133038,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.043 0.022 199.6 +64: Time: 0.002 0.001 193.8 64: (ns/day) (hour/ns) -64: Performance: 67.480 0.356 +64: Performance: 1680.009 0.014 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (153 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (15 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -133172,9 +133113,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.221 0.111 199.9 +64: Time: 0.004 0.002 197.1 64: (ns/day) (hour/ns) -64: Performance: 13.259 1.810 +64: Performance: 653.921 0.037 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -133189,18 +133130,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.6 +64: Time: 0.002 0.001 194.2 64: (ns/day) (hour/ns) -64: Performance: 67.347 0.356 +64: Performance: 1634.543 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (154 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -133264,9 +133205,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.222 0.111 199.9 +64: Time: 0.004 0.002 197.0 64: (ns/day) (hour/ns) -64: Performance: 13.246 1.812 +64: Performance: 643.606 0.037 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -133281,18 +133222,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.6 +64: Time: 0.002 0.001 193.5 64: (ns/day) (hour/ns) -64: Performance: 67.172 0.357 +64: Performance: 1638.020 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (155 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -133356,9 +133297,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.222 0.111 199.9 +64: Time: 0.004 0.002 197.3 64: (ns/day) (hour/ns) -64: Performance: 13.253 1.811 +64: Performance: 662.857 0.036 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -133373,18 +133314,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.043 0.022 199.6 +64: Time: 0.002 0.001 194.3 64: (ns/day) (hour/ns) -64: Performance: 67.492 0.356 +64: Performance: 1699.005 0.014 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (155 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -133448,9 +133389,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.222 0.111 199.9 +64: Time: 0.004 0.002 197.1 64: (ns/day) (hour/ns) -64: Performance: 13.249 1.811 +64: Performance: 658.746 0.036 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -133465,18 +133406,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.044 0.022 199.6 +64: Time: 0.002 0.001 193.8 64: (ns/day) (hour/ns) -64: Performance: 67.361 0.356 +64: Performance: 1648.540 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (153 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -133540,9 +133481,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.222 0.111 199.9 +64: Time: 0.004 0.002 197.0 64: (ns/day) (hour/ns) -64: Performance: 13.247 1.812 +64: Performance: 649.441 0.037 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -133557,18 +133498,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 38 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.043 0.022 199.7 +64: Time: 0.002 0.001 194.3 64: (ns/day) (hour/ns) -64: Performance: 67.534 0.355 +64: Performance: 1651.191 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (154 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -133628,9 +133569,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.060 0.030 199.5 +64: Time: 0.004 0.002 195.2 64: (ns/day) (hour/ns) -64: Performance: 48.661 0.493 +64: Performance: 740.634 0.032 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 64: @@ -133646,18 +133587,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 10 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.002 0.001 193.0 +64: Time: 0.002 0.001 194.0 64: (ns/day) (hour/ns) -64: Performance: 1483.765 0.016 +64: Performance: 1581.667 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (105 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (20 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -133717,9 +133658,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.183 0.092 199.8 +64: Time: 0.004 0.002 195.2 64: (ns/day) (hour/ns) -64: Performance: 16.021 1.498 +64: Performance: 724.605 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 64: @@ -133739,14 +133680,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.002 0.001 191.7 +64: Time: 0.002 0.001 193.6 64: (ns/day) (hour/ns) -64: Performance: 1795.568 0.013 +64: Performance: 1633.676 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (171 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (20 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -133806,9 +133747,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.024 0.012 198.8 +64: Time: 0.004 0.002 195.3 64: (ns/day) (hour/ns) -64: Performance: 122.616 0.196 +64: Performance: 729.755 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 64: @@ -133828,14 +133769,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.6 +64: Time: 0.002 0.001 193.4 64: (ns/day) (hour/ns) -64: Performance: 2025.845 0.012 +64: Performance: 1629.787 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (96 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (20 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -133895,9 +133836,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.056 0.028 199.5 +64: Time: 0.004 0.002 195.2 64: (ns/day) (hour/ns) -64: Performance: 52.294 0.459 +64: Performance: 728.806 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 64: @@ -133913,15 +133854,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: +64: NOTE: 14 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.018 0.009 199.2 +64: Time: 0.002 0.001 194.0 64: (ns/day) (hour/ns) -64: Performance: 167.076 0.144 +64: Performance: 1592.296 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (155 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (20 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -133981,9 +133925,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.014 0.007 198.0 +64: Time: 0.004 0.002 194.8 64: (ns/day) (hour/ns) -64: Performance: 207.686 0.116 +64: Performance: 740.367 0.032 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 64: @@ -133999,18 +133943,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 13 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.002 0.001 192.1 +64: Time: 0.002 0.001 193.4 64: (ns/day) (hour/ns) -64: Performance: 1812.472 0.013 +64: Performance: 1568.379 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (160 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (21 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -134070,9 +134014,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.040 0.020 199.3 +64: Time: 0.004 0.002 195.6 64: (ns/day) (hour/ns) -64: Performance: 72.921 0.329 +64: Performance: 732.184 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 64: @@ -134088,18 +134032,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 12 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.002 0.001 192.1 +64: Time: 0.002 0.001 193.9 64: (ns/day) (hour/ns) -64: Performance: 1869.112 0.013 +64: Performance: 1612.299 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (100 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (20 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -134159,9 +134103,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 1.875 0.937 200.0 +64: Time: 0.004 0.002 195.4 64: (ns/day) (hour/ns) -64: Performance: 1.567 15.317 +64: Performance: 727.944 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 64: @@ -134177,18 +134121,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 35 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.048 0.024 199.7 +64: Time: 0.002 0.001 193.8 64: (ns/day) (hour/ns) -64: Performance: 61.669 0.389 +64: Performance: 1643.702 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (1120 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (20 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -134248,9 +134192,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.219 0.110 199.9 +64: Time: 0.004 0.002 195.3 64: (ns/day) (hour/ns) -64: Performance: 13.387 1.793 +64: Performance: 726.999 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 64: @@ -134266,18 +134210,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 35 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.047 0.024 199.6 +64: Time: 0.002 0.001 193.9 64: (ns/day) (hour/ns) -64: Performance: 61.719 0.389 +64: Performance: 1602.652 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (164 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (21 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -134337,9 +134281,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.219 0.110 199.9 +64: Time: 0.004 0.002 195.4 64: (ns/day) (hour/ns) -64: Performance: 13.387 1.793 +64: Performance: 741.615 0.032 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 64: @@ -134355,18 +134299,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 33 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.050 0.025 199.7 +64: Time: 0.002 0.001 194.0 64: (ns/day) (hour/ns) -64: Performance: 58.514 0.410 +64: Performance: 1560.829 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (165 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (20 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -134426,9 +134370,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.219 0.110 199.9 +64: Time: 0.004 0.002 195.5 64: (ns/day) (hour/ns) -64: Performance: 13.390 1.792 +64: Performance: 726.656 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 64: @@ -134444,18 +134388,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 35 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.047 0.024 199.7 +64: Time: 0.002 0.001 193.4 64: (ns/day) (hour/ns) -64: Performance: 61.770 0.389 +64: Performance: 1642.825 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (163 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (20 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -134515,9 +134459,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.220 0.110 199.9 +64: Time: 0.004 0.002 195.4 64: (ns/day) (hour/ns) -64: Performance: 13.363 1.796 +64: Performance: 721.719 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 64: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 64: @@ -134533,19 +134477,19 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 35 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.048 0.024 199.7 +64: Time: 0.002 0.001 193.9 64: (ns/day) (hour/ns) -64: Performance: 61.654 0.389 +64: Performance: 1652.077 0.015 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (164 ms) -64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (5955 ms total) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (21 ms) +64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (553 ms total) 64: 64: [----------] 2 tests from Angles1/SimpleMdrunTest 64: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -134601,12 +134545,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.407 0.203 199.9 +64: Time: 0.003 0.001 195.2 64: (ns/day) (hour/ns) -64: Performance: 21.672 1.107 +64: Performance: 3075.683 0.008 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -64: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (217 ms) +64: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (5 ms) 64: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: @@ -134660,18 +134604,18 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.452 0.226 200.0 +64: Time: 0.003 0.002 197.0 64: (ns/day) (hour/ns) -64: Performance: 19.487 1.232 +64: Performance: 2647.061 0.009 64: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -64: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (240 ms) -64: [----------] 2 tests from Angles1/SimpleMdrunTest (457 ms total) +64: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (5 ms) +64: [----------] 2 tests from Angles1/SimpleMdrunTest (11 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 65 tests from 7 test suites ran. (26327 ms total) +64: [==========] 65 tests from 7 test suites ran. (4008 ms total) 64: [ PASSED ] 65 tests. -64/81 Test #64: MdrunNonIntegratorTests ........................ Passed 26.36 sec +64/81 Test #64: MdrunNonIntegratorTests ........................ Passed 4.04 sec test 65 Start 65: MdrunTpiTests @@ -134709,7 +134653,7 @@ 65: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] Simple/TpiTest.ReproducesOutput/0 (425 ms) +65: [ OK ] Simple/TpiTest.ReproducesOutput/0 (289 ms) 65: [ RUN ] Simple/TpiTest.ReproducesOutput/1 65: Ignoring obsolete mdp entry 'ns_type' 65: Generating 1-4 interactions: fudge = 0.5 @@ -134738,13 +134682,13 @@ 65: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] Simple/TpiTest.ReproducesOutput/1 (434 ms) -65: [----------] 2 tests from Simple/TpiTest (859 ms total) +65: [ OK ] Simple/TpiTest.ReproducesOutput/1 (249 ms) +65: [----------] 2 tests from Simple/TpiTest (539 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 2 tests from 1 test suite ran. (867 ms total) +65: [==========] 2 tests from 1 test suite ran. (545 ms total) 65: [ PASSED ] 2 tests. -65/81 Test #65: MdrunTpiTests .................................. Passed 0.89 sec +65/81 Test #65: MdrunTpiTests .................................. Passed 0.56 sec test 66 Start 66: MdrunMpiTests @@ -134788,18 +134732,18 @@ 66: starting mdrun 'spc2' 66: 0 steps, 0.0 ps. 66: -66: NOTE: 37 % of the run time was spent in domain decomposition, -66: 10 % of the run time was spent in pair search, +66: NOTE: 21 % of the run time was spent in domain decomposition, +66: 14 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: -66: NOTE: 8 % of the run time was spent communicating energies, +66: NOTE: 7 % of the run time was spent communicating energies, 66: you might want to increase some nst* mdp options 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.659 0.168 392.2 +66: Time: 0.001 0.000 318.9 66: (ns/day) (hour/ns) -66: Performance: 0.514 46.696 -66: Setting the LD random seed to -305926661 +66: Performance: 353.377 0.068 +66: Setting the LD random seed to -9442453 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -134808,8 +134752,8 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks (341 ms) -66: [----------] 1 test from DomainDecompositionSpecialCasesTest (341 ms total) +66: [ OK ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks (5 ms) +66: [----------] 1 test from DomainDecompositionSpecialCasesTest (5 ms total) 66: 66: [----------] 4 tests from MimicTest 66: [ RUN ] MimicTest.OneQuantumMol @@ -134848,16 +134792,16 @@ 66: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 43 % of the run time was spent in domain decomposition, -66: 14 % of the run time was spent in pair search, +66: NOTE: 21 % of the run time was spent in domain decomposition, +66: 12 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.495 0.124 399.9 +66: Time: 0.001 0.000 377.9 66: (ns/day) (hour/ns) -66: Performance: 0.698 34.377 +66: Performance: 327.804 0.073 66: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1632633621 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1154502705 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: @@ -134866,7 +134810,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MimicTest.OneQuantumMol (243 ms) +66: [ OK ] MimicTest.OneQuantumMol (4 ms) 66: [ RUN ] MimicTest.AllQuantumMol 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -134903,16 +134847,16 @@ 66: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 43 % of the run time was spent in domain decomposition, +66: NOTE: 21 % of the run time was spent in domain decomposition, 66: 13 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.527 0.132 399.9 +66: Time: 0.001 0.000 364.1 66: (ns/day) (hour/ns) -66: Performance: 0.655 36.628 +66: Performance: 317.327 0.076 66: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -554240537 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -839919685 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: @@ -134921,7 +134865,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MimicTest.AllQuantumMol (277 ms) +66: [ OK ] MimicTest.AllQuantumMol (4 ms) 66: [ RUN ] MimicTest.TwoQuantumMol 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -134958,16 +134902,19 @@ 66: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 55 % of the run time was spent in domain decomposition, +66: NOTE: 18 % of the run time was spent in domain decomposition, 66: 11 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: +66: NOTE: 10 % of the run time was spent communicating energies, +66: you might want to increase some nst* mdp options +66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.622 0.155 399.9 +66: Time: 0.001 0.000 380.8 66: (ns/day) (hour/ns) -66: Performance: 0.556 43.190 +66: Performance: 291.895 0.082 66: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 263322206 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -563118145 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: @@ -134976,7 +134923,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MimicTest.TwoQuantumMol (264 ms) +66: [ OK ] MimicTest.TwoQuantumMol (4 ms) 66: [ RUN ] MimicTest.BondCuts 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -135013,16 +134960,16 @@ 66: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 50 % of the run time was spent in domain decomposition, -66: 6 % of the run time was spent in pair search, +66: NOTE: 16 % of the run time was spent in domain decomposition, +66: 10 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.088 0.022 399.6 +66: Time: 0.002 0.000 385.8 66: (ns/day) (hour/ns) -66: Performance: 3.934 6.101 +66: Performance: 178.340 0.135 66: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -536912285 +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1869805181 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations 66: @@ -135039,8 +134986,8 @@ 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MimicTest.BondCuts (126 ms) -66: [----------] 4 tests from MimicTest (911 ms total) +66: [ OK ] MimicTest.BondCuts (13 ms) +66: [----------] 4 tests from MimicTest (27 ms total) 66: 66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -135096,7 +135043,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (1119 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (311 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -135153,7 +135100,7 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (1236 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (265 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -135209,7 +135156,7 @@ 66: turning H bonds into constraints... 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (1851 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (68 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -135272,7 +135219,7 @@ 66: turning H bonds into constraints... 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (1955 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (63 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -135342,7 +135289,7 @@ 66: Converted 15 Constraints with virtual sites to connections, 7 left 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (1163 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -135419,8 +135366,8 @@ 66: Converted 15 Constraints with virtual sites to connections, 7 left 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (3320 ms) -66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (10648 ms total) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) +66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (732 ms total) 66: 66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -135464,7 +135411,7 @@ 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (220 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -135509,7 +135456,7 @@ 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (306 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -135590,7 +135537,7 @@ 66: Excluding 3 bonded neighbours molecule type 'Glycine' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (691 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (62 ms) 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -135647,7 +135594,7 @@ 66: Excluding 3 bonded neighbours molecule type 'Glycine' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (579 ms) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (62 ms) 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -135683,13 +135630,13 @@ 66: Excluding 3 bonded neighbours molecule type 'Glycine' 66: 66: This run will generate roughly 0 Mb of data -66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (116 ms) -66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1917 ms total) +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (57 ms) +66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (194 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 17 tests from 4 test suites ran. (13864 ms total) +66: [==========] 17 tests from 4 test suites ran. (987 ms total) 66: [ PASSED ] 17 tests. -66/81 Test #66: MdrunMpiTests .................................. Passed 13.89 sec +66/81 Test #66: MdrunMpiTests .................................. Passed 1.00 sec test 67 Start 67: MdrunMultiSimTests @@ -135706,12 +135653,12 @@ 67: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 2 tests from 1 test suite ran. (15 ms total) +67: [==========] 2 tests from 1 test suite ran. (14 ms total) 67: [ PASSED ] 2 tests. 67: 67: YOU HAVE 4 DISABLED TESTS 67: -67/81 Test #67: MdrunMultiSimTests ............................. Passed 0.04 sec +67/81 Test #67: MdrunMultiSimTests ............................. Passed 0.03 sec test 68 Start 68: MdrunMultiSimReplexTests @@ -135726,12 +135673,12 @@ 68: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 1 test from 1 test suite ran. (11 ms total) +68: [==========] 1 test from 1 test suite ran. (14 ms total) 68: [ PASSED ] 1 test. 68: 68: YOU HAVE 4 DISABLED TESTS 68: -68/81 Test #68: MdrunMultiSimReplexTests ....................... Passed 0.04 sec +68/81 Test #68: MdrunMultiSimReplexTests ....................... Passed 0.03 sec test 69 Start 69: MdrunMultiSimReplexEquivalenceTests @@ -135744,7 +135691,7 @@ 69: 69: YOU HAVE 10 DISABLED TESTS 69: -69/81 Test #69: MdrunMultiSimReplexEquivalenceTests ............ Passed 0.03 sec +69/81 Test #69: MdrunMultiSimReplexEquivalenceTests ............ Passed 0.02 sec test 70 Start 70: MdrunMpi1RankPmeTests @@ -135789,7 +135736,7 @@ 70: 70: 70: There were 3 notes -70: Setting the LD random seed to -138709858 +70: Setting the LD random seed to -100802641 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -135812,7 +135759,7 @@ 70: Estimate for the relative computational load of the PME mesh part: 1.00 70: 70: This run will generate roughly 0 Mb of data -70: Setting the LD random seed to -1073746179 +70: Setting the LD random seed to -612507651 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -135854,11 +135801,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.647 0.324 200.0 +70: Time: 0.046 0.023 199.5 70: (ns/day) (hour/ns) -70: Performance: 5.607 4.281 +70: Performance: 77.974 0.308 70: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (371 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (34 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 70: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -135876,11 +135823,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.603 0.302 200.0 +70: Time: 0.045 0.023 199.6 70: (ns/day) (hour/ns) -70: Performance: 6.015 3.990 +70: Performance: 80.100 0.300 70: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (323 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (28 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 70: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 70: Test is being skipped because: @@ -135922,16 +135869,12 @@ 70: starting mdrun 'spc-and-methanol' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 10 % of the run time was spent in domain decomposition, -70: 3 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.051 0.026 199.5 +70: Time: 0.009 0.004 197.0 70: (ns/day) (hour/ns) -70: Performance: 3.379 7.103 +70: Performance: 20.005 1.200 70: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (64 ms) +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (18 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 70: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 70: Test is being skipped because: @@ -136035,11 +135978,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.609 0.305 200.0 +70: Time: 0.043 0.022 199.6 70: (ns/day) (hour/ns) -70: Performance: 5.955 4.030 +70: Performance: 83.747 0.287 70: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (322 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (27 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 70: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 70: Test is being skipped because: @@ -136058,10 +136001,10 @@ 70: Non-GPU build of GROMACS. 70: 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -70: [----------] 19 tests from ReproducesEnergies/PmeTest (1082 ms total) +70: [----------] 19 tests from ReproducesEnergies/PmeTest (109 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 19 tests from 1 test suite ran. (1103 ms total) +70: [==========] 19 tests from 1 test suite ran. (134 ms total) 70: [ PASSED ] 4 tests. 70: [ SKIPPED ] 15 tests, listed below: 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -136079,7 +136022,7 @@ 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -70/81 Test #70: MdrunMpi1RankPmeTests .......................... Passed 1.14 sec +70/81 Test #70: MdrunMpi1RankPmeTests .......................... Passed 0.15 sec test 71 Start 71: MdrunMpi2RankPmeTests @@ -136124,7 +136067,7 @@ 71: 71: 71: There were 3 notes -71: Setting the LD random seed to 664795302 +71: Setting the LD random seed to 132048895 71: 71: Generated 8 of the 10 non-bonded parameter combinations 71: @@ -136147,7 +136090,7 @@ 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -671129602 +71: Setting the LD random seed to -1446433 71: 71: Generated 8 of the 10 non-bonded parameter combinations 71: @@ -136190,22 +136133,21 @@ 71: 71: 71: Dynamic load balancing report: -71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 16.8%. -71: The balanceable part of the MD step is 23%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 3.9%. -71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +71: DLB was off during the run due to low measured imbalance. +71: Average load imbalance: 10.4%. +71: The balanceable part of the MD step is 9%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 0.9%. 71: 71: -71: NOTE: 9 % of the run time was spent communicating energies, +71: NOTE: 8 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 9.760 2.440 400.0 +71: Time: 0.066 0.017 397.9 71: (ns/day) (hour/ns) -71: Performance: 0.744 32.276 +71: Performance: 109.274 0.220 71: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (2699 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (34 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 71: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -136224,22 +136166,18 @@ 71: 71: 71: Dynamic load balancing report: -71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 12.3%. -71: The balanceable part of the MD step is 27%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 3.3%. -71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -71: +71: DLB was off during the run due to low measured imbalance. +71: Average load imbalance: 9.2%. +71: The balanceable part of the MD step is 8%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 0.7%. 71: -71: NOTE: 15 % of the run time was spent communicating energies, -71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 5.653 1.413 400.0 +71: Time: 0.062 0.016 397.7 71: (ns/day) (hour/ns) -71: Performance: 1.284 18.694 +71: Performance: 115.871 0.207 71: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (1491 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (26 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 71: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 71: Test is being skipped because: @@ -136284,19 +136222,12 @@ 71: starting mdrun 'spc-and-methanol' 71: 0 steps, 0.0 ps. 71: -71: NOTE: 27 % of the run time was spent in domain decomposition, -71: 8 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: -71: NOTE: 9 % of the run time was spent communicating energies, -71: you might want to increase some nst* mdp options -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.881 0.221 399.5 +71: Time: 0.010 0.003 384.5 71: (ns/day) (hour/ns) -71: Performance: 0.392 61.259 +71: Performance: 32.752 0.733 71: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (485 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (22 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 71: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 71: Test is being skipped because: @@ -136334,11 +136265,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.888 0.504 374.7 +71: Time: 0.086 0.021 399.1 71: (ns/day) (hour/ns) -71: Performance: 3.600 6.666 +71: Performance: 84.547 0.284 71: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (1394 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (30 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto 71: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -136356,11 +136287,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.669 0.449 371.8 +71: Time: 0.083 0.021 399.2 71: (ns/day) (hour/ns) -71: Performance: 4.043 5.936 +71: Performance: 86.955 0.276 71: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (1167 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (27 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 71: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 71: Test is being skipped because: @@ -136402,16 +136333,12 @@ 71: starting mdrun 'spc-and-methanol' 71: 0 steps, 0.0 ps. 71: -71: NOTE: 14 % of the run time was spent in domain decomposition, -71: 1 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.155 0.071 219.3 +71: Time: 0.019 0.005 395.7 71: (ns/day) (hour/ns) -71: Performance: 1.221 19.651 +71: Performance: 18.089 1.327 71: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (760 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (26 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 71: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 71: Test is being skipped because: @@ -136448,22 +136375,18 @@ 71: 71: 71: Dynamic load balancing report: -71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 11.4%. -71: The balanceable part of the MD step is 25%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 2.8%. -71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -71: +71: DLB was off during the run due to low measured imbalance. +71: Average load imbalance: 13.8%. +71: The balanceable part of the MD step is 7%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 1.0%. 71: -71: NOTE: 7 % of the run time was spent communicating energies, -71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 2.027 0.507 400.0 +71: Time: 0.059 0.015 398.5 71: (ns/day) (hour/ns) -71: Performance: 3.580 6.704 +71: Performance: 122.566 0.196 71: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (1123 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (23 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 71: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 71: Test is being skipped because: @@ -136484,10 +136407,10 @@ 71: Non-GPU build of GROMACS. 71: 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -71: [----------] 19 tests from ReproducesEnergies/PmeTest (9123 ms total) +71: [----------] 19 tests from ReproducesEnergies/PmeTest (193 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 19 tests from 1 test suite ran. (9152 ms total) +71: [==========] 19 tests from 1 test suite ran. (219 ms total) 71: [ PASSED ] 7 tests. 71: [ SKIPPED ] 12 tests, listed below: 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -136502,7 +136425,7 @@ 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -71/81 Test #71: MdrunMpi2RankPmeTests .......................... Passed 9.18 sec +71/81 Test #71: MdrunMpi2RankPmeTests .......................... Passed 0.24 sec test 72 Start 72: MdrunMpiCoordinationBasicTestsOneRank @@ -136557,9 +136480,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.002 97.9 +72: Time: 0.003 0.003 98.2 72: (ns/day) (hour/ns) -72: Performance: 948.952 0.025 +72: Performance: 469.916 0.051 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -136604,9 +136527,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 95.5 +72: Time: 0.002 0.002 97.0 72: (ns/day) (hour/ns) -72: Performance: 2485.112 0.010 +72: Performance: 936.118 0.026 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -136665,13 +136588,10 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 10 % of the run time was spent in pair search, -72: you might want to increase nstlist (this has no effect on accuracy) -72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 94.6 +72: Time: 0.001 0.001 95.5 72: (ns/day) (hour/ns) -72: Performance: 2744.140 0.009 +72: Performance: 1507.732 0.016 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -136727,9 +136647,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.004 0.004 99.0 +72: Time: 0.001 0.001 95.2 72: (ns/day) (hour/ns) -72: Performance: 390.059 0.062 +72: Performance: 1692.936 0.014 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 72: @@ -136785,9 +136705,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 95.1 +72: Time: 0.002 0.002 97.4 72: (ns/day) (hour/ns) -72: Performance: 2561.577 0.009 +72: Performance: 887.822 0.027 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 72: @@ -136843,18 +136763,18 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 95.2 +72: Time: 0.001 0.001 95.4 72: (ns/day) (hour/ns) -72: Performance: 2590.662 0.009 +72: Performance: 1824.820 0.013 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -72: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (35 ms) -72: [----------] 1 test from BasicPropagators/PeriodicActionsTest (35 ms total) +72: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (45 ms) +72: [----------] 1 test from BasicPropagators/PeriodicActionsTest (45 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 1 test from 1 test suite ran. (42 ms total) +72: [==========] 1 test from 1 test suite ran. (59 ms total) 72: [ PASSED ] 1 test. -72/81 Test #72: MdrunMpiCoordinationBasicTestsOneRank .......... Passed 0.06 sec +72/81 Test #72: MdrunMpiCoordinationBasicTestsOneRank .......... Passed 0.08 sec test 73 Start 73: MdrunMpiCoordinationBasicTestsTwoRanks @@ -136913,29 +136833,19 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 16.6%. -73: The balanceable part of the MD step is 51%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 8.4%. -73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +73: DLB was off during the run due to low measured imbalance. +73: Average load imbalance: 0.6%. +73: The balanceable part of the MD step is 62%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 0.4%. 73: -73: NOTE: 8.4 % of the available CPU time was lost due to load imbalance -73: in the domain decomposition. -73: You can consider manually changing the decomposition (option -dd); -73: e.g. by using fewer domains along the box dimension in which there is -73: considerable inhomogeneity in the simulated system. -73: -73: NOTE: 13 % of the run time was spent in domain decomposition, -73: 0 % of the run time was spent in pair search, -73: you might want to increase nstlist (this has no effect on accuracy) 73: -73: NOTE: 40 % of the run time was spent communicating energies, +73: NOTE: 34 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 2.036 1.042 195.4 +73: Time: 0.007 0.004 195.5 73: (ns/day) (hour/ns) -73: Performance: 1.410 17.026 +73: Performance: 393.397 0.061 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -136984,29 +136894,19 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 20.6%. -73: The balanceable part of the MD step is 52%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 10.8%. -73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +73: DLB was off during the run due to low measured imbalance. +73: Average load imbalance: 0.3%. +73: The balanceable part of the MD step is 59%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 0.2%. 73: -73: NOTE: 10.8 % of the available CPU time was lost due to load imbalance -73: in the domain decomposition. -73: You can consider manually changing the decomposition (option -dd); -73: e.g. by using fewer domains along the box dimension in which there is -73: considerable inhomogeneity in the simulated system. -73: -73: NOTE: 15 % of the run time was spent in domain decomposition, -73: 0 % of the run time was spent in pair search, -73: you might want to increase nstlist (this has no effect on accuracy) 73: -73: NOTE: 52 % of the run time was spent communicating energies, +73: NOTE: 24 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 1.552 0.792 196.0 +73: Time: 0.004 0.002 191.4 73: (ns/day) (hour/ns) -73: Performance: 1.855 12.940 +73: Performance: 785.790 0.031 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -137071,18 +136971,18 @@ 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 2.1%. -73: The balanceable part of the MD step is 55%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 1.2%. +73: Average load imbalance: 1.4%. +73: The balanceable part of the MD step is 56%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 0.8%. 73: 73: 73: NOTE: 26 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.001 0.001 189.9 +73: Time: 0.003 0.002 190.0 73: (ns/day) (hour/ns) -73: Performance: 2076.721 0.012 +73: Performance: 862.466 0.028 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -137143,18 +137043,18 @@ 73: 73: Dynamic load balancing report: 73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 2.0%. -73: The balanceable part of the MD step is 52%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 1.0%. +73: Average load imbalance: 2.5%. +73: The balanceable part of the MD step is 26%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 0.7%. 73: 73: -73: NOTE: 30 % of the run time was spent communicating energies, +73: NOTE: 37 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.001 0.001 189.6 +73: Time: 0.005 0.003 193.6 73: (ns/day) (hour/ns) -73: Performance: 1956.365 0.012 +73: Performance: 585.469 0.041 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 73: @@ -137214,20 +137114,19 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 6.4%. -73: The balanceable part of the MD step is 53%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 3.4%. -73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +73: DLB was off during the run due to low measured imbalance. +73: Average load imbalance: 1.3%. +73: The balanceable part of the MD step is 55%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 0.7%. 73: 73: -73: NOTE: 30 % of the run time was spent communicating energies, +73: NOTE: 29 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.001 0.001 189.8 +73: Time: 0.003 0.002 189.8 73: (ns/day) (hour/ns) -73: Performance: 1883.110 0.013 +73: Performance: 976.322 0.025 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 73: @@ -137287,28 +137186,29 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 1.1%. -73: The balanceable part of the MD step is 54%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 0.6%. +73: DLB was turned on during the run due to measured imbalance. +73: Average load imbalance: 6.5%. +73: The balanceable part of the MD step is 57%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 3.7%. +73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 73: 73: -73: NOTE: 32 % of the run time was spent communicating energies, +73: NOTE: 29 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.001 0.001 189.5 +73: Time: 0.003 0.001 191.0 73: (ns/day) (hour/ns) -73: Performance: 1937.903 0.012 +73: Performance: 1057.613 0.023 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -73: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (4337 ms) -73: [----------] 1 test from BasicPropagators/PeriodicActionsTest (4337 ms total) +73: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (64 ms) +73: [----------] 1 test from BasicPropagators/PeriodicActionsTest (64 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 1 test from 1 test suite ran. (4344 ms total) +73: [==========] 1 test from 1 test suite ran. (79 ms total) 73: [ PASSED ] 1 test. -73/81 Test #73: MdrunMpiCoordinationBasicTestsTwoRanks ......... Passed 4.36 sec +73/81 Test #73: MdrunMpiCoordinationBasicTestsTwoRanks ......... Passed 0.10 sec test 74 Start 74: MdrunMpiCoordinationCouplingTestsOneRank @@ -137363,9 +137263,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.0 +74: Time: 0.003 0.003 97.9 74: (ns/day) (hour/ns) -74: Performance: 877.328 0.027 +74: Performance: 431.989 0.056 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -137412,7 +137312,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 95.9 74: (ns/day) (hour/ns) -74: Performance: 2339.762 0.010 +74: Performance: 1090.757 0.022 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -137467,9 +137367,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.2 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 2639.500 0.009 +74: Performance: 1085.758 0.022 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -137525,9 +137425,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 87.9 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 2440.806 0.010 +74: Performance: 1609.351 0.015 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 74: @@ -137583,9 +137483,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2189.266 0.011 +74: Performance: 1669.085 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 74: @@ -137641,12 +137541,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 2274.961 0.011 +74: Performance: 1258.034 0.019 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (39 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (49 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -137702,9 +137602,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 1916.800 0.013 +74: Performance: 1273.903 0.019 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -137759,9 +137659,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.1 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 1855.601 0.013 +74: Performance: 1374.826 0.017 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -137818,9 +137718,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.005 98.1 +74: Time: 0.001 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 317.197 0.076 +74: Performance: 2125.809 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -137877,13 +137777,10 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 20 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.1 +74: Time: 0.001 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 1195.072 0.020 +74: Performance: 2051.480 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 74: @@ -137941,9 +137838,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 91.8 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2566.914 0.009 +74: Performance: 2000.842 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 74: @@ -138001,12 +137898,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.001 0.001 92.6 74: (ns/day) (hour/ns) -74: Performance: 2621.529 0.009 +74: Performance: 2201.785 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (38 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (32 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -138052,9 +137949,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 98.5 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 521.377 0.046 +74: Performance: 1608.090 0.015 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -138099,9 +137996,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.6 +74: Time: 0.001 0.001 95.5 74: (ns/day) (hour/ns) -74: Performance: 2208.890 0.011 +74: Performance: 2044.671 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -138148,9 +138045,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.6 +74: Time: 0.001 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2797.726 0.009 +74: Performance: 2533.139 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -138198,9 +138095,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 93.7 +74: Time: 0.001 0.001 96.6 74: (ns/day) (hour/ns) -74: Performance: 2176.119 0.011 +74: Performance: 1496.379 0.016 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 74: @@ -138248,9 +138145,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.7 +74: Time: 0.001 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2613.744 0.009 +74: Performance: 2336.213 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 74: @@ -138298,12 +138195,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.2 +74: Time: 0.001 0.001 96.4 74: (ns/day) (hour/ns) -74: Performance: 2365.819 0.010 +74: Performance: 1552.960 0.015 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (30 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (27 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -138345,9 +138242,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.4 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 1670.896 0.014 +74: Performance: 1861.769 0.013 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -138390,7 +138287,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 95.7 74: (ns/day) (hour/ns) -74: Performance: 2349.578 0.010 +74: Performance: 2290.184 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -138441,9 +138338,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2371.283 0.010 +74: Performance: 2665.770 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -138495,9 +138392,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.0 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 817.380 0.029 +74: Performance: 2562.643 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 74: @@ -138549,9 +138446,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.1 +74: Time: 0.001 0.001 95.3 74: (ns/day) (hour/ns) -74: Performance: 2595.027 0.009 +74: Performance: 2503.289 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 74: @@ -138603,12 +138500,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 92.7 +74: Time: 0.001 0.001 95.0 74: (ns/day) (hour/ns) -74: Performance: 2282.547 0.011 +74: Performance: 2449.540 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (36 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -138662,7 +138559,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 96.4 74: (ns/day) (hour/ns) -74: Performance: 1931.221 0.012 +74: Performance: 1775.387 0.014 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -138713,9 +138610,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.3 +74: Time: 0.001 0.001 95.7 74: (ns/day) (hour/ns) -74: Performance: 2235.339 0.011 +74: Performance: 2210.475 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -138768,9 +138665,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.7 +74: Time: 0.001 0.001 95.0 74: (ns/day) (hour/ns) -74: Performance: 2785.079 0.009 +74: Performance: 2566.914 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -138824,9 +138721,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.4 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 600.448 0.040 +74: Performance: 2385.977 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 74: @@ -138880,9 +138777,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.001 0.001 95.0 74: (ns/day) (hour/ns) -74: Performance: 2578.733 0.009 +74: Performance: 2435.017 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 74: @@ -138936,12 +138833,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2623.762 0.009 +74: Performance: 2506.344 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (33 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -138983,9 +138880,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.005 99.2 +74: Time: 0.001 0.001 94.3 74: (ns/day) (hour/ns) -74: Performance: 292.082 0.082 +74: Performance: 1784.128 0.013 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -139026,9 +138923,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.0 +74: Time: 0.001 0.001 95.8 74: (ns/day) (hour/ns) -74: Performance: 2254.976 0.011 +74: Performance: 2283.393 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -139071,9 +138968,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.5 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2563.709 0.009 +74: Performance: 2704.387 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -139117,9 +139014,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.0 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2487.119 0.010 +74: Performance: 2493.158 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 74: @@ -139163,9 +139060,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.6 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2595.027 0.009 +74: Performance: 2514.528 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 74: @@ -139209,12 +139106,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.7 +74: Time: 0.001 0.001 95.0 74: (ns/day) (hour/ns) -74: Performance: 2600.504 0.009 +74: Performance: 2527.942 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (57 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -139256,9 +139153,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.4 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 1109.817 0.022 +74: Performance: 1845.594 0.013 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -139299,9 +139196,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2077.772 0.012 +74: Performance: 2219.234 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -139344,9 +139241,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.3 +74: Time: 0.001 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 2823.370 0.009 +74: Performance: 2651.999 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -139390,9 +139287,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 90.7 +74: Time: 0.001 0.001 94.7 74: (ns/day) (hour/ns) -74: Performance: 2472.148 0.010 +74: Performance: 2482.109 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 74: @@ -139436,9 +139333,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.4 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2578.733 0.009 +74: Performance: 2448.567 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 74: @@ -139484,10 +139381,10 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 94.7 74: (ns/day) (hour/ns) -74: Performance: 2364.911 0.010 +74: Performance: 2458.337 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (51 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (24 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -139533,9 +139430,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.9 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 1951.408 0.012 +74: Performance: 1897.319 0.013 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -139580,9 +139477,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 95.7 74: (ns/day) (hour/ns) -74: Performance: 2390.607 0.010 +74: Performance: 2368.548 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -139637,9 +139534,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.6 +74: Time: 0.000 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2900.468 0.008 +74: Performance: 2801.543 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -139695,9 +139592,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.0 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2736.825 0.009 +74: Performance: 2593.934 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 74: @@ -139753,9 +139650,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.7 +74: Time: 0.001 0.001 95.3 74: (ns/day) (hour/ns) -74: Performance: 2677.355 0.009 +74: Performance: 2588.485 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 74: @@ -139813,10 +139710,10 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 2707.953 0.009 +74: Performance: 2550.970 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (52 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -139872,9 +139769,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.6 +74: Time: 0.001 0.001 95.9 74: (ns/day) (hour/ns) -74: Performance: 1940.344 0.012 +74: Performance: 1800.290 0.013 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -139929,9 +139826,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.2 +74: Time: 0.001 0.001 95.4 74: (ns/day) (hour/ns) -74: Performance: 2333.558 0.010 +74: Performance: 2245.114 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -139988,9 +139885,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.6 +74: Time: 0.001 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2852.127 0.008 +74: Performance: 2668.079 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -140048,9 +139945,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.4 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 2628.240 0.009 +74: Performance: 2524.833 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 74: @@ -140108,9 +140005,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.6 +74: Time: 0.001 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2611.528 0.009 +74: Performance: 2492.150 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 74: @@ -140168,12 +140065,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.7 +74: Time: 0.001 0.001 95.0 74: (ns/day) (hour/ns) -74: Performance: 2656.573 0.009 +74: Performance: 2542.548 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (47 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (24 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -140219,9 +140116,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 96.1 74: (ns/day) (hour/ns) -74: Performance: 1937.294 0.012 +74: Performance: 1841.732 0.013 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -140266,9 +140163,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.1 +74: Time: 0.001 0.001 95.6 74: (ns/day) (hour/ns) -74: Performance: 2402.728 0.010 +74: Performance: 2245.114 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -140315,9 +140212,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.4 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2848.171 0.008 +74: Performance: 2687.868 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -140365,9 +140262,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.5 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2600.504 0.009 +74: Performance: 2507.364 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 74: @@ -140417,7 +140314,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 94.7 74: (ns/day) (hour/ns) -74: Performance: 2578.733 0.009 +74: Performance: 2504.306 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 74: @@ -140465,12 +140362,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.3 +74: Time: 0.001 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2578.733 0.009 +74: Performance: 2554.143 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (50 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -140516,9 +140413,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.9 +74: Time: 0.001 0.001 96.1 74: (ns/day) (hour/ns) -74: Performance: 1906.124 0.013 +74: Performance: 1826.443 0.013 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -140563,9 +140460,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.6 +74: Time: 0.001 0.001 95.4 74: (ns/day) (hour/ns) -74: Performance: 2406.482 0.010 +74: Performance: 2268.260 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -140612,9 +140509,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.2 +74: Time: 0.001 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 2580.894 0.009 +74: Performance: 2753.953 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -140662,9 +140559,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.1 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 1672.257 0.014 +74: Performance: 2459.319 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 74: @@ -140712,9 +140609,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2468.187 0.010 +74: Performance: 2528.979 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 74: @@ -140762,12 +140659,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.005 98.7 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 303.328 0.079 +74: Performance: 2537.312 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (39 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -140809,9 +140706,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.009 99.7 +74: Time: 0.001 0.001 97.1 74: (ns/day) (hour/ns) -74: Performance: 163.981 0.146 +74: Performance: 1859.521 0.013 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -140852,9 +140749,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.005 99.4 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 305.904 0.078 +74: Performance: 2324.752 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -140905,9 +140802,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.008 0.008 99.6 +74: Time: 0.001 0.001 95.8 74: (ns/day) (hour/ns) -74: Performance: 178.206 0.135 +74: Performance: 2772.544 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -140959,9 +140856,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.9 +74: Time: 0.001 0.001 96.1 74: (ns/day) (hour/ns) -74: Performance: 640.594 0.037 +74: Performance: 2442.741 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 74: @@ -141013,9 +140910,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.9 +74: Time: 0.001 0.001 96.1 74: (ns/day) (hour/ns) -74: Performance: 2604.902 0.009 +74: Performance: 2414.026 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 74: @@ -141067,12 +140964,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.6 +74: Time: 0.001 0.001 96.8 74: (ns/day) (hour/ns) -74: Performance: 2478.115 0.010 +74: Performance: 1893.819 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (53 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -141124,9 +141021,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.4 +74: Time: 0.001 0.001 97.0 74: (ns/day) (hour/ns) -74: Performance: 1893.819 0.013 +74: Performance: 1786.197 0.013 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -141177,9 +141074,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.2 +74: Time: 0.001 0.001 96.4 74: (ns/day) (hour/ns) -74: Performance: 2282.547 0.011 +74: Performance: 2088.337 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -141232,9 +141129,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.4 +74: Time: 0.001 0.001 96.0 74: (ns/day) (hour/ns) -74: Performance: 2628.240 0.009 +74: Performance: 2492.150 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -141288,9 +141185,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.6 +74: Time: 0.001 0.001 95.9 74: (ns/day) (hour/ns) -74: Performance: 2493.158 0.010 +74: Performance: 2325.630 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 74: @@ -141344,9 +141241,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.001 95.9 74: (ns/day) (hour/ns) -74: Performance: 2545.700 0.009 +74: Performance: 2348.682 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 74: @@ -141400,12 +141297,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 91.8 +74: Time: 0.001 0.001 96.0 74: (ns/day) (hour/ns) -74: Performance: 2448.567 0.010 +74: Performance: 2470.166 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (31 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -141447,9 +141344,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.4 +74: Time: 0.001 0.001 96.8 74: (ns/day) (hour/ns) -74: Performance: 1878.230 0.013 +74: Performance: 1748.182 0.014 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -141490,9 +141387,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 96.1 74: (ns/day) (hour/ns) -74: Performance: 2269.095 0.011 +74: Performance: 2179.198 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -141535,9 +141432,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.5 +74: Time: 0.001 0.001 95.5 74: (ns/day) (hour/ns) -74: Performance: 1053.813 0.023 +74: Performance: 2583.058 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -141581,9 +141478,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.6 +74: Time: 0.001 0.001 95.8 74: (ns/day) (hour/ns) -74: Performance: 2540.451 0.009 +74: Performance: 2344.214 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 74: @@ -141627,9 +141524,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.4 +74: Time: 0.001 0.001 95.9 74: (ns/day) (hour/ns) -74: Performance: 2463.252 0.010 +74: Performance: 2390.607 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 74: @@ -141673,12 +141570,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 95.8 74: (ns/day) (hour/ns) -74: Performance: 2497.201 0.010 +74: Performance: 2417.815 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (29 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -141724,9 +141621,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.5 +74: Time: 0.001 0.001 97.9 74: (ns/day) (hour/ns) -74: Performance: 902.916 0.027 +74: Performance: 1534.012 0.016 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -141771,9 +141668,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.4 +74: Time: 0.001 0.001 97.6 74: (ns/day) (hour/ns) -74: Performance: 1836.790 0.013 +74: Performance: 1790.870 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -141830,7 +141727,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 97.3 74: (ns/day) (hour/ns) -74: Performance: 2166.934 0.011 +74: Performance: 2009.326 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -141886,9 +141783,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.5 +74: Time: 0.001 0.001 97.2 74: (ns/day) (hour/ns) -74: Performance: 1966.984 0.012 +74: Performance: 1909.078 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 74: @@ -141946,7 +141843,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 97.4 74: (ns/day) (hour/ns) -74: Performance: 2040.607 0.012 +74: Performance: 1919.188 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 74: @@ -142002,12 +141899,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 98.9 +74: Time: 0.001 0.001 97.2 74: (ns/day) (hour/ns) -74: Performance: 547.073 0.044 +74: Performance: 1879.949 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (31 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -142065,7 +141962,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 97.9 74: (ns/day) (hour/ns) -74: Performance: 1550.615 0.015 +74: Performance: 1453.656 0.017 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -142120,9 +142017,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 98.4 +74: Time: 0.001 0.001 97.3 74: (ns/day) (hour/ns) -74: Performance: 860.418 0.028 +74: Performance: 1693.401 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -142179,9 +142076,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.0 +74: Time: 0.001 0.001 97.2 74: (ns/day) (hour/ns) -74: Performance: 1963.223 0.012 +74: Performance: 1958.231 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -142239,9 +142136,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.4 +74: Time: 0.001 0.001 97.0 74: (ns/day) (hour/ns) -74: Performance: 1914.417 0.013 +74: Performance: 1741.264 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 74: @@ -142299,9 +142196,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.8 +74: Time: 0.001 0.001 97.3 74: (ns/day) (hour/ns) -74: Performance: 1777.436 0.014 +74: Performance: 1801.870 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 74: @@ -142359,12 +142256,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.9 +74: Time: 0.001 0.001 97.7 74: (ns/day) (hour/ns) -74: Performance: 1864.022 0.013 +74: Performance: 1237.067 0.019 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (32 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (24 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -142406,9 +142303,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 96.9 +74: Time: 0.001 0.001 96.8 74: (ns/day) (hour/ns) -74: Performance: 816.513 0.029 +74: Performance: 1510.320 0.016 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -142449,9 +142346,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.2 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 1785.162 0.013 +74: Performance: 1724.690 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -142502,9 +142399,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.1 +74: Time: 0.001 0.001 96.0 74: (ns/day) (hour/ns) -74: Performance: 2089.045 0.011 +74: Performance: 2021.192 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -142558,7 +142455,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 1947.090 0.012 +74: Performance: 1767.746 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 74: @@ -142610,9 +142507,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.8 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 1898.488 0.013 +74: Performance: 1845.042 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 74: @@ -142664,12 +142561,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.003 98.2 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 578.677 0.041 +74: Performance: 1878.230 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (31 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (24 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -142721,9 +142618,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.4 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 1525.277 0.016 +74: Performance: 1448.870 0.017 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -142774,9 +142671,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.2 +74: Time: 0.001 0.001 96.1 74: (ns/day) (hour/ns) -74: Performance: 1749.175 0.014 +74: Performance: 1709.377 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -142829,9 +142726,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.003 98.3 +74: Time: 0.001 0.001 95.7 74: (ns/day) (hour/ns) -74: Performance: 578.949 0.041 +74: Performance: 1878.230 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -142885,9 +142782,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.8 +74: Time: 0.001 0.001 96.0 74: (ns/day) (hour/ns) -74: Performance: 1719.875 0.014 +74: Performance: 1760.170 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 74: @@ -142941,9 +142838,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 1889.173 0.013 +74: Performance: 1771.813 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 74: @@ -142997,12 +142894,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 1911.447 0.013 +74: Performance: 1774.365 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (29 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (25 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -143044,9 +142941,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.6 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 1522.638 0.016 +74: Performance: 1470.660 0.016 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -143087,9 +142984,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 96.1 74: (ns/day) (hour/ns) -74: Performance: 1812.472 0.013 +74: Performance: 1712.703 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -143132,9 +143029,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.5 +74: Time: 0.001 0.001 96.0 74: (ns/day) (hour/ns) -74: Performance: 1053.453 0.023 +74: Performance: 1846.701 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -143178,9 +143075,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.001 94.7 74: (ns/day) (hour/ns) -74: Performance: 1778.462 0.013 +74: Performance: 1692.471 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 74: @@ -143224,9 +143121,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.8 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 1854.483 0.013 +74: Performance: 1785.162 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 74: @@ -143270,12 +143167,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.2 +74: Time: 0.001 0.001 95.6 74: (ns/day) (hour/ns) -74: Performance: 874.960 0.027 +74: Performance: 1720.356 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (33 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (25 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -143317,9 +143214,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.9 +74: Time: 0.001 0.001 96.7 74: (ns/day) (hour/ns) -74: Performance: 1297.240 0.019 +74: Performance: 1292.071 0.019 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -143360,9 +143257,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.2 +74: Time: 0.001 0.001 96.1 74: (ns/day) (hour/ns) -74: Performance: 1565.987 0.015 +74: Performance: 1461.241 0.016 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -143413,9 +143310,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.1 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 801.326 0.030 +74: Performance: 1651.634 0.015 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -143467,9 +143364,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.9 +74: Time: 0.001 0.001 96.7 74: (ns/day) (hour/ns) -74: Performance: 1631.945 0.015 +74: Performance: 1552.569 0.015 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 74: @@ -143521,9 +143418,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.1 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 1629.356 0.015 +74: Performance: 1572.784 0.015 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 74: @@ -143575,12 +143472,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.4 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 873.595 0.027 +74: Performance: 1578.425 0.015 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (31 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (26 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -143628,9 +143525,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.5 +74: Time: 0.001 0.001 96.8 74: (ns/day) (hour/ns) -74: Performance: 1049.505 0.023 +74: Performance: 1056.343 0.023 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -143677,9 +143574,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.5 +74: Time: 0.001 0.001 95.0 74: (ns/day) (hour/ns) -74: Performance: 1247.842 0.019 +74: Performance: 1179.964 0.020 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -143736,9 +143633,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.2 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 1288.019 0.019 +74: Performance: 1256.751 0.019 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -143796,9 +143693,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.9 +74: Time: 0.001 0.001 96.7 74: (ns/day) (hour/ns) -74: Performance: 1264.230 0.019 +74: Performance: 1213.193 0.020 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 74: @@ -143856,9 +143753,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.2 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 1272.850 0.019 +74: Performance: 1184.730 0.020 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 74: @@ -143916,12 +143813,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.3 +74: Time: 0.001 0.001 96.6 74: (ns/day) (hour/ns) -74: Performance: 1252.153 0.019 +74: Performance: 1202.302 0.020 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (34 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (27 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -143963,9 +143860,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 97.8 +74: Time: 0.001 0.001 96.8 74: (ns/day) (hour/ns) -74: Performance: 610.988 0.039 +74: Performance: 1266.569 0.019 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -144006,9 +143903,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.4 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 1547.888 0.016 +74: Performance: 1468.556 0.016 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -144051,9 +143948,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 1633.676 0.015 +74: Performance: 1622.063 0.015 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -144099,7 +143996,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 1584.922 0.015 +74: Performance: 1532.105 0.016 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 74: @@ -144143,9 +144040,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.1 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 1564.794 0.015 +74: Performance: 1506.626 0.016 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 74: @@ -144189,18 +144086,18 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.2 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 1569.178 0.015 +74: Performance: 1489.865 0.016 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (33 ms) -74: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (850 ms total) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (25 ms) +74: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (572 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 22 tests from 1 test suite ran. (863 ms total) +74: [==========] 22 tests from 1 test suite ran. (587 ms total) 74: [ PASSED ] 22 tests. -74/81 Test #74: MdrunMpiCoordinationCouplingTestsOneRank ....... Passed 0.89 sec +74/81 Test #74: MdrunMpiCoordinationCouplingTestsOneRank ....... Passed 0.61 sec test 75 Start 75: MdrunMpiCoordinationCouplingTestsTwoRanks @@ -144259,19 +144156,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.3%. -75: The balanceable part of the MD step is 59%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.8%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 4.5%. +75: The balanceable part of the MD step is 60%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 2.7%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 37 % of the run time was spent communicating energies, +75: NOTE: 35 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 195.4 +75: Time: 0.007 0.004 195.1 75: (ns/day) (hour/ns) -75: Performance: 808.530 0.030 +75: Performance: 392.607 0.061 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -144320,19 +144218,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.7%. -75: The balanceable part of the MD step is 58%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.0%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 7.2%. +75: The balanceable part of the MD step is 57%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 4.1%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 25 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 185.5 +75: Time: 0.003 0.002 190.7 75: (ns/day) (hour/ns) -75: Performance: 1880.236 0.013 +75: Performance: 810.338 0.030 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -144392,18 +144291,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.8%. -75: The balanceable part of the MD step is 51%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.4%. +75: Average load imbalance: 2.3%. +75: The balanceable part of the MD step is 54%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.2%. 75: 75: 75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.6 +75: Time: 0.003 0.001 188.7 75: (ns/day) (hour/ns) -75: Performance: 2291.035 0.010 +75: Performance: 999.447 0.024 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -144464,18 +144363,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.0%. -75: The balanceable part of the MD step is 49%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.0%. +75: Average load imbalance: 3.2%. +75: The balanceable part of the MD step is 53%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.7%. 75: 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.8 +75: Time: 0.003 0.001 188.9 75: (ns/day) (hour/ns) -75: Performance: 2065.927 0.012 +75: Performance: 991.964 0.024 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 75: @@ -144536,28 +144435,19 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 37.4%. -75: The balanceable part of the MD step is 35%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 13.0%. +75: Average load imbalance: 6.7%. +75: The balanceable part of the MD step is 52%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 3.5%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 13.0 % of the available CPU time was lost due to load imbalance -75: in the domain decomposition. -75: You can consider manually changing the decomposition (option -dd); -75: e.g. by using fewer domains along the box dimension in which there is -75: considerable inhomogeneity in the simulated system. -75: -75: NOTE: 19 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 34 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.972 0.518 187.6 +75: Time: 0.004 0.002 192.2 75: (ns/day) (hour/ns) -75: Performance: 2.836 8.463 +75: Performance: 797.953 0.030 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 75: @@ -144618,31 +144508,22 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 37.2%. -75: The balanceable part of the MD step is 36%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 13.2%. +75: Average load imbalance: 7.2%. +75: The balanceable part of the MD step is 51%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 3.7%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 13.2 % of the available CPU time was lost due to load imbalance -75: in the domain decomposition. -75: You can consider manually changing the decomposition (option -dd); -75: e.g. by using fewer domains along the box dimension in which there is -75: considerable inhomogeneity in the simulated system. -75: -75: NOTE: 21 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) 75: 75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.300 0.650 200.0 +75: Time: 0.003 0.001 190.4 75: (ns/day) (hour/ns) -75: Performance: 2.259 10.625 +75: Performance: 1083.372 0.022 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3046 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (62 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -144703,18 +144584,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.8%. -75: The balanceable part of the MD step is 59%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.0%. +75: Average load imbalance: 3.5%. +75: The balanceable part of the MD step is 50%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.8%. 75: 75: -75: NOTE: 24 % of the run time was spent communicating energies, +75: NOTE: 21 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.5 +75: Time: 0.004 0.002 193.4 75: (ns/day) (hour/ns) -75: Performance: 1453.999 0.017 +75: Performance: 782.298 0.031 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -144773,19 +144654,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.7%. -75: The balanceable part of the MD step is 57%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.0%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 4.8%. +75: The balanceable part of the MD step is 58%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 2.8%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.7 +75: Time: 0.003 0.001 191.0 75: (ns/day) (hour/ns) -75: Performance: 1669.085 0.014 +75: Performance: 1068.991 0.022 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -144846,19 +144728,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.6%. -75: The balanceable part of the MD step is 53%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.9%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 7.8%. +75: The balanceable part of the MD step is 55%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 4.3%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.5 +75: Time: 0.002 0.001 190.3 75: (ns/day) (hour/ns) -75: Performance: 2003.119 0.012 +75: Performance: 1311.044 0.018 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -144921,28 +144804,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 13.2%. -75: The balanceable part of the MD step is 38%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 5.0%. +75: Average load imbalance: 12.5%. +75: The balanceable part of the MD step is 52%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.5%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 5.0 % of the available CPU time was lost due to load imbalance +75: NOTE: 6.5 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 18 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: -75: NOTE: 41 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.481 0.241 200.0 +75: Time: 0.002 0.001 190.7 75: (ns/day) (hour/ns) -75: Performance: 6.106 3.930 +75: Performance: 1151.298 0.021 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 75: @@ -145004,19 +144883,25 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.8%. -75: The balanceable part of the MD step is 52%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.9%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 9.3%. +75: The balanceable part of the MD step is 55%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 5.1%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.0 +75: Time: 0.002 0.001 190.2 75: (ns/day) (hour/ns) -75: Performance: 1952.335 0.012 +75: Performance: 1224.283 0.020 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 75: @@ -145078,22 +144963,28 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.2%. -75: The balanceable part of the MD step is 52%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.1%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 9.6%. +75: The balanceable part of the MD step is 54%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 5.2%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 5.2 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.3 +75: Time: 0.002 0.001 190.1 75: (ns/day) (hour/ns) -75: Performance: 1938.513 0.012 +75: Performance: 1220.040 0.020 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1104 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (42 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -145143,19 +145034,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.2%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 3.6%. 75: The balanceable part of the MD step is 58%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.7%. +75: Part of the total run time spent waiting due to load imbalance: 2.1%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 25 % of the run time was spent communicating energies, +75: NOTE: 23 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.5 +75: Time: 0.003 0.002 192.4 75: (ns/day) (hour/ns) -75: Performance: 1498.381 0.016 +75: Performance: 933.706 0.026 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -145204,19 +145096,25 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.5%. -75: The balanceable part of the MD step is 56%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.8%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 10.0%. +75: The balanceable part of the MD step is 52%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 5.1%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 24 % of the run time was spent communicating energies, +75: NOTE: 22 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.6 +75: Time: 0.003 0.001 191.7 75: (ns/day) (hour/ns) -75: Performance: 1699.709 0.014 +75: Performance: 1070.105 0.022 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -145268,19 +145166,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 5.0%. +75: Average load imbalance: 9.4%. 75: The balanceable part of the MD step is 54%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.7%. +75: Part of the total run time spent waiting due to load imbalance: 5.1%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.4 +75: Time: 0.002 0.001 190.7 75: (ns/day) (hour/ns) -75: Performance: 1828.612 0.013 +75: Performance: 1397.594 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -145332,19 +145235,25 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.7%. -75: The balanceable part of the MD step is 52%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.9%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 11.7%. +75: The balanceable part of the MD step is 53%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.2%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 6.2 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.8 +75: Time: 0.002 0.001 191.2 75: (ns/day) (hour/ns) -75: Performance: 1886.570 0.013 +75: Performance: 1277.601 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 75: @@ -145397,19 +145306,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 6.6%. -75: The balanceable part of the MD step is 52%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 3.4%. +75: Average load imbalance: 10.7%. +75: The balanceable part of the MD step is 53%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 5.6%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.4 +75: Time: 0.002 0.001 190.6 75: (ns/day) (hour/ns) -75: Performance: 1869.396 0.013 +75: Performance: 1358.455 0.018 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 75: @@ -145461,22 +145375,28 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.7%. -75: The balanceable part of the MD step is 51%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.9%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 13.5%. +75: The balanceable part of the MD step is 53%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 7.2%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 7.2 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.9 +75: Time: 0.002 0.001 191.1 75: (ns/day) (hour/ns) -75: Performance: 1831.058 0.013 +75: Performance: 1298.744 0.018 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (919 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (37 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -145520,13 +145440,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.6 +75: Time: 0.002 0.001 192.7 75: (ns/day) (hour/ns) -75: Performance: 1605.994 0.015 +75: Performance: 1166.448 0.021 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -145573,9 +145493,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 189.0 +75: Time: 0.002 0.001 191.5 75: (ns/day) (hour/ns) -75: Performance: 2020.198 0.012 +75: Performance: 1376.208 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -145628,13 +145548,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.6 +75: Time: 0.002 0.001 190.7 75: (ns/day) (hour/ns) -75: Performance: 2357.671 0.010 +75: Performance: 1644.579 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -145688,13 +145608,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.4 +75: Time: 0.002 0.001 187.1 75: (ns/day) (hour/ns) -75: Performance: 2179.584 0.011 +75: Performance: 1494.746 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 75: @@ -145748,13 +145668,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.9 +75: Time: 0.002 0.001 190.4 75: (ns/day) (hour/ns) -75: Performance: 2124.709 0.011 +75: Performance: 1592.296 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 75: @@ -145808,16 +145728,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.5 +75: Time: 0.002 0.001 190.6 75: (ns/day) (hour/ns) -75: Performance: 2174.583 0.011 +75: Performance: 1638.020 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (781 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (34 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -145871,13 +145791,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.5 +75: Time: 0.003 0.001 193.7 75: (ns/day) (hour/ns) -75: Performance: 1574.391 0.015 +75: Performance: 1025.911 0.023 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -145930,13 +145850,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 25 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.1 +75: Time: 0.002 0.001 191.7 75: (ns/day) (hour/ns) -75: Performance: 1811.407 0.013 +75: Performance: 1487.168 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -145991,13 +145911,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.9 +75: Time: 0.002 0.001 164.3 75: (ns/day) (hour/ns) -75: Performance: 2101.157 0.011 +75: Performance: 1284.394 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -146053,13 +145973,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.3 +75: Time: 0.002 0.001 190.9 75: (ns/day) (hour/ns) -75: Performance: 1972.968 0.012 +75: Performance: 1554.528 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 75: @@ -146115,13 +146035,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 182.6 +75: Time: 0.002 0.001 191.1 75: (ns/day) (hour/ns) -75: Performance: 1915.607 0.013 +75: Performance: 1565.390 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 75: @@ -146177,16 +146097,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.9 +75: Time: 0.002 0.001 191.5 75: (ns/day) (hour/ns) -75: Performance: 1941.874 0.012 +75: Performance: 1485.196 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (308 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (32 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -146230,13 +146150,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 79 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.027 0.022 121.8 +75: Time: 0.002 0.001 192.9 75: (ns/day) (hour/ns) -75: Performance: 66.122 0.363 +75: Performance: 1249.867 0.019 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -146279,13 +146199,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.8 +75: Time: 0.002 0.001 191.6 75: (ns/day) (hour/ns) -75: Performance: 1926.691 0.012 +75: Performance: 1502.034 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -146330,13 +146250,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 29 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.3 +75: Time: 0.002 0.001 191.1 75: (ns/day) (hour/ns) -75: Performance: 2188.099 0.011 +75: Performance: 1643.044 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -146382,13 +146302,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.6 +75: Time: 0.002 0.001 191.1 75: (ns/day) (hour/ns) -75: Performance: 1814.875 0.013 +75: Performance: 1552.960 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 75: @@ -146434,13 +146354,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.0 +75: Time: 0.002 0.001 190.4 75: (ns/day) (hour/ns) -75: Performance: 1999.868 0.012 +75: Performance: 1549.835 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 75: @@ -146486,16 +146406,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.5 +75: Time: 0.002 0.001 191.1 75: (ns/day) (hour/ns) -75: Performance: 1993.075 0.012 +75: Performance: 1570.578 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (961 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (30 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -146543,9 +146463,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.6 +75: Time: 0.002 0.001 193.0 75: (ns/day) (hour/ns) -75: Performance: 1513.473 0.016 +75: Performance: 1255.598 0.019 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -146592,9 +146512,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.4 +75: Time: 0.002 0.001 192.0 75: (ns/day) (hour/ns) -75: Performance: 1941.262 0.012 +75: Performance: 1458.474 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -146639,13 +146559,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.2 +75: Time: 0.002 0.001 191.3 75: (ns/day) (hour/ns) -75: Performance: 2163.130 0.011 +75: Performance: 1642.606 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -146691,13 +146611,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.2 +75: Time: 0.002 0.001 191.2 75: (ns/day) (hour/ns) -75: Performance: 1988.250 0.012 +75: Performance: 1533.630 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 75: @@ -146743,13 +146663,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.6 +75: Time: 0.002 0.001 191.3 75: (ns/day) (hour/ns) -75: Performance: 2089.754 0.011 +75: Performance: 1530.963 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 75: @@ -146795,16 +146715,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.1 +75: Time: 0.002 0.001 191.1 75: (ns/day) (hour/ns) -75: Performance: 2017.882 0.012 +75: Performance: 1462.629 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (383 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (31 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -146852,13 +146772,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.6 +75: Time: 0.002 0.001 192.8 75: (ns/day) (hour/ns) -75: Performance: 1620.356 0.015 +75: Performance: 1342.324 0.018 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -146909,9 +146829,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.0 +75: Time: 0.002 0.001 192.2 75: (ns/day) (hour/ns) -75: Performance: 1979.307 0.012 +75: Performance: 1509.395 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -146968,13 +146888,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.3 +75: Time: 0.001 0.001 189.8 75: (ns/day) (hour/ns) -75: Performance: 2318.191 0.010 +75: Performance: 2014.253 0.012 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -147032,13 +146952,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.5 +75: Time: 0.002 0.001 190.9 75: (ns/day) (hour/ns) -75: Performance: 2182.673 0.011 +75: Performance: 1667.278 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 75: @@ -147096,13 +147016,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.9 +75: Time: 0.002 0.001 190.3 75: (ns/day) (hour/ns) -75: Performance: 2159.717 0.011 +75: Performance: 1656.296 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 75: @@ -147160,20 +147080,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 11 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: -75: NOTE: 41 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.793 0.397 200.0 +75: Time: 0.002 0.001 189.7 75: (ns/day) (hour/ns) -75: Performance: 3.704 6.480 +75: Performance: 1632.162 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1292 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (30 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -147231,13 +147147,17 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 48 % of the run time was spent communicating energies, +75: NOTE: 15 % of the run time was spent in domain decomposition, +75: 2 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) +75: +75: NOTE: 23 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.948 0.996 195.6 +75: Time: 0.003 0.001 193.2 75: (ns/day) (hour/ns) -75: Performance: 1.475 16.275 +75: Performance: 1102.764 0.022 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -147294,13 +147214,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.3 +75: Time: 0.002 0.001 191.4 75: (ns/day) (hour/ns) -75: Performance: 1952.645 0.012 +75: Performance: 1506.074 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -147359,13 +147279,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 29 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.1 +75: Time: 0.003 0.002 187.8 75: (ns/day) (hour/ns) -75: Performance: 2267.842 0.011 +75: Performance: 942.059 0.025 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -147425,13 +147345,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 32 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.9 +75: Time: 0.003 0.002 185.4 75: (ns/day) (hour/ns) -75: Performance: 1983.449 0.012 +75: Performance: 895.826 0.027 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 75: @@ -147495,9 +147415,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.5 +75: Time: 0.003 0.002 187.2 75: (ns/day) (hour/ns) -75: Performance: 1851.696 0.013 +75: Performance: 937.614 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 75: @@ -147557,20 +147477,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 22 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: -75: NOTE: 39 % of the run time was spent communicating energies, +75: NOTE: 33 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.497 0.249 200.0 +75: Time: 0.003 0.002 187.9 75: (ns/day) (hour/ns) -75: Performance: 5.908 4.062 +75: Performance: 881.092 0.027 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (4443 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (49 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -147618,13 +147534,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 21 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.0 +75: Time: 0.005 0.003 193.0 75: (ns/day) (hour/ns) -75: Performance: 1457.611 0.016 +75: Performance: 549.415 0.044 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -147671,13 +147587,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.0 +75: Time: 0.003 0.001 189.4 75: (ns/day) (hour/ns) -75: Performance: 1791.652 0.013 +75: Performance: 987.354 0.024 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -147726,13 +147642,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.8 +75: Time: 0.003 0.001 187.9 75: (ns/day) (hour/ns) -75: Performance: 2040.945 0.012 +75: Performance: 1102.173 0.022 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -147782,13 +147698,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 53 % of the run time was spent communicating energies, +75: NOTE: 31 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.584 0.810 195.6 +75: Time: 0.003 0.001 188.1 75: (ns/day) (hour/ns) -75: Performance: 1.813 13.235 +75: Performance: 1078.535 0.022 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 75: @@ -147838,13 +147754,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 56 % of the run time was spent communicating energies, +75: NOTE: 31 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.320 0.676 195.3 +75: Time: 0.002 0.001 188.0 75: (ns/day) (hour/ns) -75: Performance: 2.173 11.043 +75: Performance: 1174.229 0.020 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 75: @@ -147894,16 +147810,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 53 % of the run time was spent communicating energies, +75: NOTE: 31 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.332 0.698 190.8 +75: Time: 0.002 0.001 188.0 75: (ns/day) (hour/ns) -75: Performance: 2.105 11.403 +75: Performance: 1206.540 0.020 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (5672 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (56 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -147951,13 +147867,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 48 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.504 0.784 191.8 +75: Time: 0.003 0.001 191.3 75: (ns/day) (hour/ns) -75: Performance: 1.874 12.810 +75: Performance: 1043.373 0.023 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -148004,13 +147920,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 59 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.392 0.720 193.3 +75: Time: 0.002 0.001 189.1 75: (ns/day) (hour/ns) -75: Performance: 2.040 11.763 +75: Performance: 1246.453 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -148059,13 +147975,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.9 +75: Time: 0.002 0.001 189.2 75: (ns/day) (hour/ns) -75: Performance: 2195.116 0.011 +75: Performance: 1311.462 0.018 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -148115,13 +148031,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 31 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.3 +75: Time: 0.002 0.001 185.2 75: (ns/day) (hour/ns) -75: Performance: 1930.918 0.012 +75: Performance: 1254.320 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 75: @@ -148171,13 +148087,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 55 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.488 0.768 193.8 +75: Time: 0.002 0.001 180.3 75: (ns/day) (hour/ns) -75: Performance: 1.913 12.549 +75: Performance: 1311.602 0.018 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 75: @@ -148227,16 +148143,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.0 +75: Time: 0.002 0.001 189.5 75: (ns/day) (hour/ns) -75: Performance: 1937.294 0.012 +75: Performance: 1356.212 0.018 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (5335 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (44 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -148280,13 +148196,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.8 +75: Time: 0.003 0.001 193.5 75: (ns/day) (hour/ns) -75: Performance: 1523.768 0.016 +75: Performance: 1095.509 0.022 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -148329,13 +148245,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.0 +75: Time: 0.002 0.001 192.1 75: (ns/day) (hour/ns) -75: Performance: 1815.410 0.013 +75: Performance: 1296.285 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -148388,13 +148304,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 42 % of the run time was spent communicating energies, +75: NOTE: 24 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.044 0.550 189.8 +75: Time: 0.002 0.001 191.6 75: (ns/day) (hour/ns) -75: Performance: 2.671 8.986 +75: Performance: 1661.433 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -148452,9 +148368,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.912 0.480 190.0 +75: Time: 0.002 0.001 191.2 75: (ns/day) (hour/ns) -75: Performance: 3.060 7.843 +75: Performance: 1566.784 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 75: @@ -148508,13 +148424,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 24 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.912 0.480 190.0 +75: Time: 0.002 0.001 191.3 75: (ns/day) (hour/ns) -75: Performance: 3.060 7.843 +75: Performance: 1573.185 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 75: @@ -148568,16 +148484,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 25 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.936 0.492 190.3 +75: Time: 0.002 0.001 192.7 75: (ns/day) (hour/ns) -75: Performance: 2.986 8.037 +75: Performance: 1288.558 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (6072 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (37 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -148631,13 +148547,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 24 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.5 +75: Time: 0.002 0.001 191.0 75: (ns/day) (hour/ns) -75: Performance: 1439.055 0.017 +75: Performance: 1190.338 0.020 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -148690,13 +148606,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.4 +75: Time: 0.002 0.001 190.9 75: (ns/day) (hour/ns) -75: Performance: 1786.456 0.013 +75: Performance: 1770.031 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -148751,13 +148667,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 29 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.3 +75: Time: 0.002 0.001 192.0 75: (ns/day) (hour/ns) -75: Performance: 2023.516 0.012 +75: Performance: 1531.914 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -148813,13 +148729,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 189.0 +75: Time: 0.002 0.001 191.2 75: (ns/day) (hour/ns) -75: Performance: 1858.399 0.013 +75: Performance: 1506.995 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 75: @@ -148875,13 +148791,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.7 +75: Time: 0.002 0.001 192.3 75: (ns/day) (hour/ns) -75: Performance: 1949.863 0.012 +75: Performance: 1429.538 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 75: @@ -148937,16 +148853,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.8 +75: Time: 0.002 0.001 191.8 75: (ns/day) (hour/ns) -75: Performance: 1989.856 0.012 +75: Performance: 1436.371 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (307 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (32 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -148990,13 +148906,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.8 +75: Time: 0.002 0.001 193.0 75: (ns/day) (hour/ns) -75: Performance: 1495.108 0.016 +75: Performance: 1252.408 0.019 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -149039,13 +148955,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 59 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.388 0.718 193.3 +75: Time: 0.002 0.001 192.3 75: (ns/day) (hour/ns) -75: Performance: 2.046 11.732 +75: Performance: 1430.866 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -149090,13 +149006,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 29 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.8 +75: Time: 0.002 0.001 191.5 75: (ns/day) (hour/ns) -75: Performance: 2075.672 0.012 +75: Performance: 1568.779 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -149142,13 +149058,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.7 +75: Time: 0.002 0.001 191.5 75: (ns/day) (hour/ns) -75: Performance: 1699.709 0.014 +75: Performance: 1539.379 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 75: @@ -149194,13 +149110,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 54 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.352 0.704 192.1 +75: Time: 0.002 0.001 191.9 75: (ns/day) (hour/ns) -75: Performance: 2.087 11.499 +75: Performance: 1509.764 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 75: @@ -149246,16 +149162,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 54 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.620 0.834 194.3 +75: Time: 0.002 0.001 191.8 75: (ns/day) (hour/ns) -75: Performance: 1.762 13.624 +75: Performance: 1485.196 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (4936 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (32 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -149305,19 +149221,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.1%. -75: The balanceable part of the MD step is 65%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.7%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 7.7%. +75: The balanceable part of the MD step is 59%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 4.6%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 5 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 191.3 +75: Time: 0.003 0.002 192.7 75: (ns/day) (hour/ns) -75: Performance: 1086.716 0.022 +75: Performance: 859.698 0.028 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -149367,24 +149284,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 10.7%. -75: The balanceable part of the MD step is 68%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 7.3%. +75: Average load imbalance: 9.5%. +75: The balanceable part of the MD step is 60%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 5.7%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 7.3 % of the available CPU time was lost due to load imbalance +75: NOTE: 5.7 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 48 % of the run time was spent communicating energies, +75: NOTE: 11 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 3.682 1.865 197.5 +75: Time: 0.003 0.002 191.8 75: (ns/day) (hour/ns) -75: Performance: 0.788 30.470 +75: Performance: 927.242 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -149444,16 +149361,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 4.3%. -75: The balanceable part of the MD step is 59%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.5%. +75: Average load imbalance: 11.9%. +75: The balanceable part of the MD step is 55%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.6%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 6.6 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. +75: +75: NOTE: 5 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.4 +75: Time: 0.002 0.001 190.5 75: (ns/day) (hour/ns) -75: Performance: 1416.066 0.017 +75: Performance: 1125.017 0.021 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -149514,16 +149439,21 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 3.7%. -75: The balanceable part of the MD step is 56%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.1%. +75: Average load imbalance: 15.5%. +75: The balanceable part of the MD step is 53%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 8.2%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 8.2 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.6 +75: Time: 0.003 0.001 191.5 75: (ns/day) (hour/ns) -75: Performance: 1273.376 0.019 +75: Performance: 986.879 0.024 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 75: @@ -149584,24 +149514,21 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 21.3%. -75: The balanceable part of the MD step is 48%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 10.3%. +75: Average load imbalance: 12.0%. +75: The balanceable part of the MD step is 46%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 5.5%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 10.3 % of the available CPU time was lost due to load imbalance +75: NOTE: 5.5 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 23 % of the run time was spent communicating energies, -75: you might want to increase some nst* mdp options -75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.213 0.607 200.0 +75: Time: 0.003 0.002 192.4 75: (ns/day) (hour/ns) -75: Performance: 2.421 9.912 +75: Performance: 870.817 0.028 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 75: @@ -149662,27 +149589,27 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 47.3%. -75: The balanceable part of the MD step is 28%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 13.3%. +75: Average load imbalance: 15.4%. +75: The balanceable part of the MD step is 53%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 8.1%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 13.3 % of the available CPU time was lost due to load imbalance +75: NOTE: 8.1 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 12 % of the run time was spent communicating energies, +75: NOTE: 5 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.242 0.621 200.0 +75: Time: 0.003 0.001 190.5 75: (ns/day) (hour/ns) -75: Performance: 2.366 10.146 +75: Performance: 1024.120 0.023 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (4870 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (34 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -149742,16 +149669,20 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.8%. -75: The balanceable part of the MD step is 62%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.7%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 7.1%. +75: The balanceable part of the MD step is 60%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 4.2%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: +75: NOTE: 9 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.011 0.006 196.1 +75: Time: 0.003 0.002 192.9 75: (ns/day) (hour/ns) -75: Performance: 259.148 0.093 +75: Performance: 817.651 0.029 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -149811,24 +149742,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 11.1%. -75: The balanceable part of the MD step is 69%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 7.7%. +75: Average load imbalance: 9.9%. +75: The balanceable part of the MD step is 57%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 5.6%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 7.7 % of the available CPU time was lost due to load imbalance +75: NOTE: 5.6 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 53 % of the run time was spent communicating energies, +75: NOTE: 10 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 4.092 2.072 197.5 +75: Time: 0.003 0.002 191.5 75: (ns/day) (hour/ns) -75: Performance: 0.709 33.855 +75: Performance: 912.613 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -149890,24 +149821,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 11.1%. -75: The balanceable part of the MD step is 69%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 7.7%. +75: Average load imbalance: 11.3%. +75: The balanceable part of the MD step is 58%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.5%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 7.7 % of the available CPU time was lost due to load imbalance +75: NOTE: 6.5 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 53 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.188 1.112 196.8 +75: Time: 0.003 0.001 191.5 75: (ns/day) (hour/ns) -75: Performance: 1.321 18.168 +75: Performance: 979.427 0.025 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -149970,24 +149901,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 10.7%. -75: The balanceable part of the MD step is 62%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 6.6%. +75: Average load imbalance: 11.1%. +75: The balanceable part of the MD step is 56%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.2%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: -75: NOTE: 6.6 % of the available CPU time was lost due to load imbalance +75: NOTE: 6.2 % of the available CPU time was lost due to load imbalance 75: in the domain decomposition. 75: You can consider manually changing the decomposition (option -dd); 75: e.g. by using fewer domains along the box dimension in which there is 75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 47 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.573 0.786 200.0 +75: Time: 0.003 0.002 191.7 75: (ns/day) (hour/ns) -75: Performance: 1.868 12.849 +75: Performance: 935.692 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 75: @@ -150050,16 +149981,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 3.7%. -75: The balanceable part of the MD step is 56%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.1%. +75: Average load imbalance: 9.5%. +75: The balanceable part of the MD step is 54%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 5.1%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: +75: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. +75: +75: NOTE: 8 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.9 +75: Time: 0.003 0.002 191.6 75: (ns/day) (hour/ns) -75: Performance: 1161.938 0.021 +75: Performance: 900.672 0.027 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 75: @@ -150121,19 +150060,28 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.8%. -75: The balanceable part of the MD step is 60%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.6%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 12.3%. +75: The balanceable part of the MD step is 56%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 6.9%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +75: +75: NOTE: 6.9 % of the available CPU time was lost due to load imbalance +75: in the domain decomposition. +75: You can consider manually changing the decomposition (option -dd); +75: e.g. by using fewer domains along the box dimension in which there is +75: considerable inhomogeneity in the simulated system. 75: +75: NOTE: 9 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.1 +75: Time: 0.003 0.002 192.1 75: (ns/day) (hour/ns) -75: Performance: 1205.832 0.020 +75: Performance: 941.195 0.025 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (5779 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (35 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -150177,13 +150125,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 188.3 +75: Time: 0.003 0.002 190.7 75: (ns/day) (hour/ns) -75: Performance: 1065.662 0.023 +75: Performance: 846.177 0.028 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -150226,13 +150174,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 62 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 3.220 1.638 196.6 +75: Time: 0.003 0.001 188.4 75: (ns/day) (hour/ns) -75: Performance: 0.897 26.763 +75: Performance: 1104.841 0.022 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -150285,10 +150233,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 8 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 185.8 +75: Time: 0.003 0.001 189.5 75: (ns/day) (hour/ns) -75: Performance: 1412.009 0.017 +75: Performance: 1067.231 0.022 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -150342,10 +150293,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 7 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 191.4 +75: Time: 0.003 0.001 189.4 75: (ns/day) (hour/ns) -75: Performance: 766.529 0.031 +75: Performance: 1039.675 0.023 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 75: @@ -150399,10 +150353,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 6 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.8 +75: Time: 0.003 0.001 189.8 75: (ns/day) (hour/ns) -75: Performance: 1302.727 0.018 +75: Performance: 1009.851 0.024 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 75: @@ -150456,13 +150413,16 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 7 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.5 +75: Time: 0.003 0.001 189.6 75: (ns/day) (hour/ns) -75: Performance: 1282.522 0.019 +75: Performance: 1006.222 0.024 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (2421 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (34 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -150516,13 +150476,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 188.9 +75: Time: 0.003 0.002 190.0 75: (ns/day) (hour/ns) -75: Performance: 1034.004 0.023 +75: Performance: 809.752 0.030 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -150575,13 +150535,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 6 % of the run time was spent communicating energies, +75: NOTE: 12 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.4 +75: Time: 0.003 0.002 191.0 75: (ns/day) (hour/ns) -75: Performance: 1277.469 0.019 +75: Performance: 822.399 0.029 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -150636,13 +150596,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % of the run time was spent communicating energies, +75: NOTE: 10 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 185.8 +75: Time: 0.003 0.001 189.1 75: (ns/day) (hour/ns) -75: Performance: 1324.859 0.018 +75: Performance: 1015.762 0.024 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -150698,13 +150658,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 6 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.0 +75: Time: 0.003 0.002 189.1 75: (ns/day) (hour/ns) -75: Performance: 1148.186 0.021 +75: Performance: 923.974 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 75: @@ -150760,13 +150720,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 54 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.132 1.098 194.2 +75: Time: 0.003 0.002 189.4 75: (ns/day) (hour/ns) -75: Performance: 1.338 17.939 +75: Performance: 973.930 0.025 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 75: @@ -150822,16 +150782,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 55 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 1.992 1.012 196.9 +75: Time: 0.003 0.002 189.5 75: (ns/day) (hour/ns) -75: Performance: 1.452 16.534 +75: Performance: 913.899 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (3888 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (35 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -150875,13 +150835,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 52 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.688 1.366 196.8 +75: Time: 0.003 0.002 190.2 75: (ns/day) (hour/ns) -75: Performance: 1.075 22.319 +75: Performance: 858.201 0.028 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -150924,13 +150884,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % of the run time was spent communicating energies, +75: NOTE: 10 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.4 +75: Time: 0.003 0.002 189.2 75: (ns/day) (hour/ns) -75: Performance: 1221.855 0.020 +75: Performance: 915.257 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -150975,13 +150935,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % of the run time was spent communicating energies, +75: NOTE: 10 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 185.1 +75: Time: 0.003 0.001 189.5 75: (ns/day) (hour/ns) -75: Performance: 1334.039 0.018 +75: Performance: 999.528 0.024 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -151027,10 +150987,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 8 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.3 +75: Time: 0.003 0.002 180.7 75: (ns/day) (hour/ns) -75: Performance: 1245.823 0.019 +75: Performance: 842.532 0.028 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 75: @@ -151076,13 +151039,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 51 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 3.016 1.530 197.2 +75: Time: 0.003 0.002 190.0 75: (ns/day) (hour/ns) -75: Performance: 0.960 24.994 +75: Performance: 908.441 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 75: @@ -151128,16 +151091,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 55 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.980 1.514 196.8 +75: Time: 0.003 0.002 190.3 75: (ns/day) (hour/ns) -75: Performance: 0.970 24.736 +75: Performance: 940.262 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (6859 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (35 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -151181,13 +151144,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 50 % of the run time was spent communicating energies, +75: NOTE: 14 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 3.220 1.634 197.1 +75: Time: 0.004 0.002 192.4 75: (ns/day) (hour/ns) -75: Performance: 0.899 26.697 +75: Performance: 718.102 0.033 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -151230,13 +151193,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 51 % of the run time was spent communicating energies, +75: NOTE: 14 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.976 1.518 196.1 +75: Time: 0.004 0.002 185.5 75: (ns/day) (hour/ns) -75: Performance: 0.968 24.801 +75: Performance: 716.390 0.034 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -151289,10 +151252,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 15 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.2 +75: Time: 0.003 0.002 192.1 75: (ns/day) (hour/ns) -75: Performance: 1204.417 0.020 +75: Performance: 851.028 0.028 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -151346,10 +151312,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 14 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.4 +75: Time: 0.004 0.002 191.4 75: (ns/day) (hour/ns) -75: Performance: 1137.375 0.021 +75: Performance: 774.430 0.031 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 75: @@ -151403,10 +151372,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 14 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 187.9 +75: Time: 0.003 0.002 191.5 75: (ns/day) (hour/ns) -75: Performance: 1084.421 0.022 +75: Performance: 805.886 0.030 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 75: @@ -151460,13 +151432,16 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 15 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 186.7 +75: Time: 0.004 0.002 191.8 75: (ns/day) (hour/ns) -75: Performance: 1094.827 0.022 +75: Performance: 791.494 0.030 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (4683 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (36 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -151516,10 +151491,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 17 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 189.5 +75: Time: 0.005 0.003 193.4 75: (ns/day) (hour/ns) -75: Performance: 791.392 0.030 +75: Performance: 539.079 0.045 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -151568,10 +151546,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 16 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 188.6 +75: Time: 0.005 0.003 193.7 75: (ns/day) (hour/ns) -75: Performance: 899.291 0.027 +75: Performance: 528.353 0.045 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -151630,10 +151611,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 19 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 187.7 +75: Time: 0.005 0.002 192.7 75: (ns/day) (hour/ns) -75: Performance: 935.265 0.026 +75: Performance: 603.241 0.040 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -151693,10 +151677,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 18 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 188.2 +75: Time: 0.005 0.003 193.0 75: (ns/day) (hour/ns) -75: Performance: 892.969 0.027 +75: Performance: 550.889 0.044 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 75: @@ -151756,10 +151743,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 18 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 188.0 +75: Time: 0.005 0.002 192.7 75: (ns/day) (hour/ns) -75: Performance: 894.200 0.027 +75: Performance: 591.143 0.041 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 75: @@ -151819,13 +151809,16 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 18 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 187.7 +75: Time: 0.005 0.003 192.3 75: (ns/day) (hour/ns) -75: Performance: 921.555 0.026 +75: Performance: 576.997 0.042 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (498 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (42 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -151869,10 +151862,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 15 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 188.2 +75: Time: 0.004 0.002 192.5 75: (ns/day) (hour/ns) -75: Performance: 890.839 0.027 +75: Performance: 688.296 0.035 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -151915,13 +151911,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 6 % of the run time was spent communicating energies, +75: NOTE: 15 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 187.3 +75: Time: 0.004 0.002 191.3 75: (ns/day) (hour/ns) -75: Performance: 1047.720 0.023 +75: Performance: 768.681 0.031 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -151966,13 +151962,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 5 % of the run time was spent communicating energies, +75: NOTE: 15 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 183.9 +75: Time: 0.004 0.002 191.8 75: (ns/day) (hour/ns) -75: Performance: 1108.419 0.022 +75: Performance: 795.018 0.030 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -152018,10 +152014,13 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 10 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 187.3 +75: Time: 0.004 0.002 190.9 75: (ns/day) (hour/ns) -75: Performance: 1035.916 0.023 +75: Performance: 767.436 0.031 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 75: @@ -152067,13 +152066,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 55 % of the run time was spent communicating energies, +75: NOTE: 14 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.772 1.410 196.6 +75: Time: 0.004 0.002 190.2 75: (ns/day) (hour/ns) -75: Performance: 1.042 23.036 +75: Performance: 760.098 0.032 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 75: @@ -152119,22 +152118,22 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 52 % of the run time was spent communicating energies, +75: NOTE: 13 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 2.264 1.148 197.2 +75: Time: 0.004 0.002 191.2 75: (ns/day) (hour/ns) -75: Performance: 1.279 18.758 +75: Performance: 742.106 0.032 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (3973 ms) -75: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (68542 ms total) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (38 ms) +75: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (848 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 22 tests from 1 test suite ran. (68551 ms total) +75: [==========] 22 tests from 1 test suite ran. (862 ms total) 75: [ PASSED ] 22 tests. -75/81 Test #75: MdrunMpiCoordinationCouplingTestsTwoRanks ...... Passed 68.56 sec +75/81 Test #75: MdrunMpiCoordinationCouplingTestsTwoRanks ...... Passed 0.88 sec test 76 Start 76: MdrunMpiCoordinationConstraintsTestsOneRank @@ -152198,9 +152197,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.005 99.1 +76: Time: 0.001 0.001 96.3 76: (ns/day) (hour/ns) -76: Performance: 291.267 0.082 +76: Performance: 1691.077 0.014 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -152254,9 +152253,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.0 +76: Time: 0.001 0.001 95.4 76: (ns/day) (hour/ns) -76: Performance: 2099.725 0.011 +76: Performance: 2111.962 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -152320,9 +152319,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.3 +76: Time: 0.001 0.001 94.9 76: (ns/day) (hour/ns) -76: Performance: 2558.386 0.009 +76: Performance: 2548.860 0.009 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -152387,9 +152386,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.9 +76: Time: 0.001 0.001 95.0 76: (ns/day) (hour/ns) -76: Performance: 2369.459 0.010 +76: Performance: 2373.110 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 76: @@ -152454,9 +152453,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.005 99.1 +76: Time: 0.001 0.001 95.1 76: (ns/day) (hour/ns) -76: Performance: 302.539 0.079 +76: Performance: 2351.372 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 76: @@ -152521,12 +152520,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.6 +76: Time: 0.001 0.001 95.0 76: (ns/day) (hour/ns) -76: Performance: 2311.667 0.010 +76: Performance: 2208.890 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3500 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1423 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -152581,9 +152580,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.0 +76: Time: 0.001 0.001 96.1 76: (ns/day) (hour/ns) -76: Performance: 1752.160 0.014 +76: Performance: 1707.482 0.014 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -152637,9 +152636,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.8 +76: Time: 0.001 0.001 95.3 76: (ns/day) (hour/ns) -76: Performance: 2096.866 0.011 +76: Performance: 2016.561 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -152695,9 +152694,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.5 +76: Time: 0.001 0.001 94.8 76: (ns/day) (hour/ns) -76: Performance: 2430.214 0.010 +76: Performance: 2451.490 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -152754,9 +152753,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.4 +76: Time: 0.001 0.001 94.6 76: (ns/day) (hour/ns) -76: Performance: 2300.446 0.010 +76: Performance: 2358.573 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 76: @@ -152813,9 +152812,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.3 +76: Time: 0.001 0.001 95.1 76: (ns/day) (hour/ns) -76: Performance: 2248.392 0.011 +76: Performance: 2155.561 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 76: @@ -152872,12 +152871,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.5 +76: Time: 0.001 0.001 94.4 76: (ns/day) (hour/ns) -76: Performance: 2232.908 0.011 +76: Performance: 2280.857 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (3546 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1384 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -152928,9 +152927,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.9 +76: Time: 0.001 0.001 96.2 76: (ns/day) (hour/ns) -76: Performance: 1704.175 0.014 +76: Performance: 1786.715 0.013 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -152980,9 +152979,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.013 0.013 99.6 +76: Time: 0.001 0.001 95.0 76: (ns/day) (hour/ns) -76: Performance: 114.265 0.210 +76: Performance: 2188.488 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -153042,9 +153041,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 93.9 +76: Time: 0.001 0.001 94.4 76: (ns/day) (hour/ns) -76: Performance: 2543.598 0.009 +76: Performance: 2604.902 0.009 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -153105,9 +153104,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.4 +76: Time: 0.001 0.001 94.5 76: (ns/day) (hour/ns) -76: Performance: 2366.728 0.010 +76: Performance: 2383.208 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 76: @@ -153168,9 +153167,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.5 +76: Time: 0.001 0.001 94.9 76: (ns/day) (hour/ns) -76: Performance: 2173.816 0.011 +76: Performance: 2379.526 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 76: @@ -153231,12 +153230,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.4 +76: Time: 0.001 0.001 94.7 76: (ns/day) (hour/ns) -76: Performance: 2301.305 0.010 +76: Performance: 2322.124 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (4094 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1385 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -153287,9 +153286,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.7 +76: Time: 0.001 0.001 95.9 76: (ns/day) (hour/ns) -76: Performance: 1670.443 0.014 +76: Performance: 1653.851 0.015 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -153339,9 +153338,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.8 +76: Time: 0.001 0.001 95.2 76: (ns/day) (hour/ns) -76: Performance: 1998.895 0.012 +76: Performance: 2094.728 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -153393,9 +153392,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 93.9 +76: Time: 0.001 0.001 94.1 76: (ns/day) (hour/ns) -76: Performance: 2424.476 0.010 +76: Performance: 2483.109 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -153448,9 +153447,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.009 0.009 99.5 +76: Time: 0.001 0.001 94.7 76: (ns/day) (hour/ns) -76: Performance: 165.862 0.145 +76: Performance: 2244.296 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 76: @@ -153503,9 +153502,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.0 +76: Time: 0.001 0.001 94.6 76: (ns/day) (hour/ns) -76: Performance: 2213.652 0.011 +76: Performance: 2193.944 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 76: @@ -153558,12 +153557,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.010 0.010 99.5 +76: Time: 0.001 0.001 94.7 76: (ns/day) (hour/ns) -76: Performance: 150.951 0.159 +76: Performance: 2245.114 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3497 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1378 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -153614,9 +153613,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.8 +76: Time: 0.001 0.001 96.1 76: (ns/day) (hour/ns) -76: Performance: 1730.990 0.014 +76: Performance: 1713.656 0.014 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -153666,9 +153665,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.6 +76: Time: 0.001 0.001 95.2 76: (ns/day) (hour/ns) -76: Performance: 2160.096 0.011 +76: Performance: 2059.710 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -153720,9 +153719,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.0 +76: Time: 0.001 0.001 94.6 76: (ns/day) (hour/ns) -76: Performance: 2264.092 0.011 +76: Performance: 2366.728 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -153775,9 +153774,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.4 +76: Time: 0.001 0.001 94.7 76: (ns/day) (hour/ns) -76: Performance: 2218.435 0.011 +76: Performance: 2305.611 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 76: @@ -153830,9 +153829,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.4 +76: Time: 0.001 0.001 94.6 76: (ns/day) (hour/ns) -76: Performance: 2015.901 0.012 +76: Performance: 2258.282 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 76: @@ -153887,10 +153886,10 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 94.4 76: (ns/day) (hour/ns) -76: Performance: 2187.711 0.011 +76: Performance: 2323.875 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3554 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1374 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -153941,9 +153940,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.6 +76: Time: 0.001 0.001 96.7 76: (ns/day) (hour/ns) -76: Performance: 1738.317 0.014 +76: Performance: 1605.576 0.015 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -153993,9 +153992,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.7 +76: Time: 0.001 0.001 96.4 76: (ns/day) (hour/ns) -76: Performance: 1832.419 0.013 +76: Performance: 2066.620 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -154055,9 +154054,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.6 +76: Time: 0.001 0.001 95.8 76: (ns/day) (hour/ns) -76: Performance: 2359.477 0.010 +76: Performance: 2267.425 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -154118,9 +154117,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.002 97.9 +76: Time: 0.001 0.001 95.8 76: (ns/day) (hour/ns) -76: Performance: 695.798 0.034 +76: Performance: 2098.295 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 76: @@ -154181,9 +154180,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.7 +76: Time: 0.001 0.001 95.9 76: (ns/day) (hour/ns) -76: Performance: 2155.561 0.011 +76: Performance: 2129.483 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 76: @@ -154244,12 +154243,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.3 +76: Time: 0.001 0.001 95.8 76: (ns/day) (hour/ns) -76: Performance: 2090.463 0.011 +76: Performance: 2188.488 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2570 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1374 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -154300,9 +154299,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.7 +76: Time: 0.001 0.001 96.6 76: (ns/day) (hour/ns) -76: Performance: 1695.732 0.014 +76: Performance: 1648.099 0.015 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -154354,7 +154353,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 96.0 76: (ns/day) (hour/ns) -76: Performance: 2016.561 0.012 +76: Performance: 2031.188 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -154406,9 +154405,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.2 +76: Time: 0.001 0.001 95.4 76: (ns/day) (hour/ns) -76: Performance: 2303.887 0.010 +76: Performance: 2318.628 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -154461,9 +154460,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.5 +76: Time: 0.001 0.001 96.0 76: (ns/day) (hour/ns) -76: Performance: 2144.307 0.011 +76: Performance: 2128.747 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 76: @@ -154516,9 +154515,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.009 0.009 99.5 +76: Time: 0.001 0.001 95.7 76: (ns/day) (hour/ns) -76: Performance: 165.066 0.145 +76: Performance: 2133.908 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 76: @@ -154571,12 +154570,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.2 +76: Time: 0.001 0.001 95.7 76: (ns/day) (hour/ns) -76: Performance: 2070.092 0.012 +76: Performance: 2078.473 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (3251 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1388 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -154631,9 +154630,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 97.4 +76: Time: 0.001 0.001 97.8 76: (ns/day) (hour/ns) -76: Performance: 1357.557 0.018 +76: Performance: 1424.415 0.017 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -154687,9 +154686,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.009 0.009 99.3 +76: Time: 0.001 0.001 97.4 76: (ns/day) (hour/ns) -76: Performance: 163.454 0.147 +76: Performance: 1659.196 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -154753,9 +154752,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.009 0.009 99.6 +76: Time: 0.001 0.001 97.2 76: (ns/day) (hour/ns) -76: Performance: 162.557 0.148 +76: Performance: 1730.018 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -154820,9 +154819,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 97.4 +76: Time: 0.001 0.001 97.3 76: (ns/day) (hour/ns) -76: Performance: 1628.064 0.015 +76: Performance: 1699.943 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 76: @@ -154887,9 +154886,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 97.2 +76: Time: 0.001 0.001 97.3 76: (ns/day) (hour/ns) -76: Performance: 1712.703 0.014 +76: Performance: 1642.825 0.015 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 76: @@ -154954,12 +154953,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 97.1 +76: Time: 0.001 0.001 97.4 76: (ns/day) (hour/ns) -76: Performance: 1671.803 0.014 +76: Performance: 1664.575 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3782 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1385 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -155010,9 +155009,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 97.1 +76: Time: 0.001 0.001 97.3 76: (ns/day) (hour/ns) -76: Performance: 1392.539 0.017 +76: Performance: 1346.578 0.018 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -155062,9 +155061,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.4 +76: Time: 0.001 0.001 96.7 76: (ns/day) (hour/ns) -76: Performance: 1695.732 0.014 +76: Performance: 1550.615 0.015 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -155124,9 +155123,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.9 +76: Time: 0.001 0.001 96.1 76: (ns/day) (hour/ns) -76: Performance: 1765.719 0.014 +76: Performance: 1682.763 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -155187,9 +155186,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.6 +76: Time: 0.001 0.001 96.8 76: (ns/day) (hour/ns) -76: Performance: 1691.077 0.014 +76: Performance: 1645.897 0.015 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 76: @@ -155250,9 +155249,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.3 +76: Time: 0.001 0.001 96.6 76: (ns/day) (hour/ns) -76: Performance: 1654.295 0.015 +76: Performance: 1590.652 0.015 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 76: @@ -155313,12 +155312,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.3 +76: Time: 0.001 0.001 96.5 76: (ns/day) (hour/ns) -76: Performance: 1657.410 0.014 +76: Performance: 1665.926 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3172 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1385 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -155369,9 +155368,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 97.0 +76: Time: 0.001 0.001 96.7 76: (ns/day) (hour/ns) -76: Performance: 1281.055 0.019 +76: Performance: 1289.367 0.019 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -155421,9 +155420,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 98.7 +76: Time: 0.001 0.001 96.5 76: (ns/day) (hour/ns) -76: Performance: 451.690 0.053 +76: Performance: 1539.763 0.016 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -155475,9 +155474,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.009 0.010 99.6 +76: Time: 0.001 0.001 96.5 76: (ns/day) (hour/ns) -76: Performance: 154.490 0.155 +76: Performance: 1661.433 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -155530,9 +155529,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.003 98.2 +76: Time: 0.001 0.001 96.8 76: (ns/day) (hour/ns) -76: Performance: 541.781 0.044 +76: Performance: 1569.178 0.015 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 76: @@ -155585,9 +155584,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.004 98.9 +76: Time: 0.001 0.001 96.8 76: (ns/day) (hour/ns) -76: Performance: 391.920 0.061 +76: Performance: 1578.021 0.015 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 76: @@ -155640,18 +155639,18 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.3 +76: Time: 0.001 0.001 96.7 76: (ns/day) (hour/ns) -76: Performance: 1597.664 0.015 +76: Performance: 1512.544 0.016 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1763 ms) -76: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (32732 ms total) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1386 ms) +76: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (13867 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 10 tests from 1 test suite ran. (32749 ms total) +76: [==========] 10 tests from 1 test suite ran. (13882 ms total) 76: [ PASSED ] 10 tests. -76/81 Test #76: MdrunMpiCoordinationConstraintsTestsOneRank .... Passed 32.78 sec +76/81 Test #76: MdrunMpiCoordinationConstraintsTestsOneRank .... Passed 13.90 sec test 77 Start 77: MdrunMpiCoordinationConstraintsTestsTwoRanks @@ -155719,23 +155718,24 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.9%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 12.7%. 77: The balanceable part of the MD step is 54%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.5%. +77: Part of the total run time spent waiting due to load imbalance: 6.9%. 77: +77: NOTE: 6.9 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 11 % of the run time was spent in domain decomposition, -77: 3 % of the run time was spent in pair search, -77: you might want to increase nstlist (this has no effect on accuracy) -77: -77: NOTE: 23 % of the run time was spent communicating energies, +77: NOTE: 22 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 192.2 +77: Time: 0.003 0.001 193.5 77: (ns/day) (hour/ns) -77: Performance: 1364.019 0.018 +77: Performance: 1047.097 0.023 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -155794,18 +155794,23 @@ 77: 77: Dynamic load balancing report: 77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 6.9%. -77: The balanceable part of the MD step is 56%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 3.9%. +77: Average load imbalance: 19.1%. +77: The balanceable part of the MD step is 50%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 9.5%. 77: +77: NOTE: 9.5 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 25 % of the run time was spent communicating energies, +77: NOTE: 23 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.1 +77: Time: 0.003 0.001 193.6 77: (ns/day) (hour/ns) -77: Performance: 1739.544 0.014 +77: Performance: 1123.069 0.021 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -155874,27 +155879,23 @@ 77: 77: Dynamic load balancing report: 77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 10.6%. -77: The balanceable part of the MD step is 50%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 5.3%. +77: Average load imbalance: 21.5%. +77: The balanceable part of the MD step is 49%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 10.7%. 77: -77: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +77: NOTE: 10.7 % of the available CPU time was lost due to load imbalance 77: in the domain decomposition. 77: You can consider manually changing the decomposition (option -dd); 77: e.g. by using fewer domains along the box dimension in which there is 77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 10 % of the run time was spent in domain decomposition, -77: 6 % of the run time was spent in pair search, -77: you might want to increase nstlist (this has no effect on accuracy) -77: 77: NOTE: 24 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 189.0 +77: Time: 0.002 0.001 192.6 77: (ns/day) (hour/ns) -77: Performance: 1971.390 0.012 +77: Performance: 1252.153 0.019 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -155964,23 +155965,27 @@ 77: 77: Dynamic load balancing report: 77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 11.4%. +77: Average load imbalance: 21.3%. 77: The balanceable part of the MD step is 49%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 5.6%. +77: Part of the total run time spent waiting due to load imbalance: 10.5%. 77: -77: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +77: NOTE: 10.5 % of the available CPU time was lost due to load imbalance 77: in the domain decomposition. 77: You can consider manually changing the decomposition (option -dd); 77: e.g. by using fewer domains along the box dimension in which there is 77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 28 % of the run time was spent communicating energies, +77: NOTE: 10 % of the run time was spent in domain decomposition, +77: 5 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) +77: +77: NOTE: 21 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 189.3 +77: Time: 0.002 0.001 192.1 77: (ns/day) (hour/ns) -77: Performance: 1873.090 0.013 +77: Performance: 1283.056 0.019 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: @@ -156050,18 +156055,27 @@ 77: 77: Dynamic load balancing report: 77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 4.5%. -77: The balanceable part of the MD step is 49%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 2.2%. +77: Average load imbalance: 19.7%. +77: The balanceable part of the MD step is 50%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 9.9%. 77: +77: NOTE: 9.9 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 29 % of the run time was spent communicating energies, +77: NOTE: 11 % of the run time was spent in domain decomposition, +77: 5 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) +77: +77: NOTE: 20 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.7 +77: Time: 0.002 0.001 192.1 77: (ns/day) (hour/ns) -77: Performance: 1917.993 0.013 +77: Performance: 1233.105 0.019 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: @@ -156131,26 +156145,30 @@ 77: 77: Dynamic load balancing report: 77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 11.5%. -77: The balanceable part of the MD step is 48%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 5.5%. +77: Average load imbalance: 24.5%. +77: The balanceable part of the MD step is 47%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 11.5%. 77: -77: NOTE: 5.5 % of the available CPU time was lost due to load imbalance +77: NOTE: 11.5 % of the available CPU time was lost due to load imbalance 77: in the domain decomposition. 77: You can consider manually changing the decomposition (option -dd); 77: e.g. by using fewer domains along the box dimension in which there is 77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 28 % of the run time was spent communicating energies, +77: NOTE: 10 % of the run time was spent in domain decomposition, +77: 5 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) +77: +77: NOTE: 20 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.9 +77: Time: 0.002 0.001 192.2 77: (ns/day) (hour/ns) -77: Performance: 1801.607 0.013 +77: Performance: 1207.841 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2636 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1601 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -156209,19 +156227,24 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.4%. -77: The balanceable part of the MD step is 57%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.8%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 15.2%. +77: The balanceable part of the MD step is 53%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 8.0%. 77: +77: NOTE: 8.0 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 25 % of the run time was spent communicating energies, +77: NOTE: 22 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 191.3 +77: Time: 0.003 0.002 190.1 77: (ns/day) (hour/ns) -77: Performance: 1361.608 0.018 +77: Performance: 919.903 0.026 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -156279,19 +156302,24 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 2.6%. -77: The balanceable part of the MD step is 56%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.5%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 16.2%. +77: The balanceable part of the MD step is 54%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 8.7%. 77: +77: NOTE: 8.7 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 24 % of the run time was spent communicating energies, +77: NOTE: 23 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.0 +77: Time: 0.002 0.001 192.4 77: (ns/day) (hour/ns) -77: Performance: 1721.077 0.014 +77: Performance: 1161.828 0.021 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -156351,19 +156379,24 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 3.7%. -77: The balanceable part of the MD step is 52%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 2.0%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 17.6%. +77: The balanceable part of the MD step is 53%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 9.3%. 77: +77: NOTE: 9.3 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 26 % of the run time was spent communicating energies, +77: NOTE: 23 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.7 +77: Time: 0.002 0.001 192.4 77: (ns/day) (hour/ns) -77: Performance: 1853.646 0.013 +77: Performance: 1236.943 0.019 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -156424,19 +156457,24 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 3.1%. -77: The balanceable part of the MD step is 49%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.5%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 18.4%. +77: The balanceable part of the MD step is 54%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 9.9%. 77: +77: NOTE: 9.9 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 31 % of the run time was spent communicating energies, +77: NOTE: 23 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.0 +77: Time: 0.002 0.001 192.3 77: (ns/day) (hour/ns) -77: Performance: 1724.208 0.014 +77: Performance: 1189.419 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 77: @@ -156498,18 +156536,23 @@ 77: 77: Dynamic load balancing report: 77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 4.6%. -77: The balanceable part of the MD step is 50%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 2.3%. +77: Average load imbalance: 17.1%. +77: The balanceable part of the MD step is 54%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 9.2%. 77: +77: NOTE: 9.2 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 29 % of the run time was spent communicating energies, +77: NOTE: 25 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.5 +77: Time: 0.002 0.001 192.1 77: (ns/day) (hour/ns) -77: Performance: 1761.428 0.014 +77: Performance: 1154.318 0.021 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 77: @@ -156570,22 +156613,27 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 3.8%. -77: The balanceable part of the MD step is 52%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.9%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 18.7%. +77: The balanceable part of the MD step is 53%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 9.9%. 77: +77: NOTE: 9.9 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 29 % of the run time was spent communicating energies, +77: NOTE: 25 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.1 +77: Time: 0.002 0.001 191.9 77: (ns/day) (hour/ns) -77: Performance: 1862.613 0.013 +77: Performance: 1207.368 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (3812 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1575 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -156638,10 +156686,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 7 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 191.3 +77: Time: 0.003 0.001 193.8 77: (ns/day) (hour/ns) -77: Performance: 1389.242 0.017 +77: Performance: 995.008 0.024 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -156693,10 +156744,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 10 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.4 +77: Time: 0.002 0.001 192.8 77: (ns/day) (hour/ns) -77: Performance: 1750.666 0.014 +77: Performance: 1159.205 0.021 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -156758,13 +156812,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 5 % of the run time was spent communicating energies, +77: NOTE: 9 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.0 +77: Time: 0.002 0.001 191.7 77: (ns/day) (hour/ns) -77: Performance: 1966.042 0.012 +77: Performance: 1333.606 0.018 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -156827,10 +156881,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 9 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.5 +77: Time: 0.002 0.001 192.2 77: (ns/day) (hour/ns) -77: Performance: 1842.834 0.013 +77: Performance: 1279.459 0.019 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 77: @@ -156893,10 +156950,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 9 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.0 +77: Time: 0.002 0.001 189.4 77: (ns/day) (hour/ns) -77: Performance: 1892.656 0.013 +77: Performance: 1185.299 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 77: @@ -156959,13 +157019,16 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 186.3 +77: Time: 0.002 0.001 192.3 77: (ns/day) (hour/ns) -77: Performance: 1787.493 0.013 +77: Performance: 1247.084 0.019 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (3763 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1563 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -157018,13 +157081,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 32 % of the run time was spent communicating energies, +77: NOTE: 7 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 1.776 0.918 193.5 +77: Time: 0.003 0.001 193.5 77: (ns/day) (hour/ns) -77: Performance: 1.600 14.999 +77: Performance: 1018.448 0.024 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -157076,10 +157139,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.3 +77: Time: 0.002 0.001 192.9 77: (ns/day) (hour/ns) -77: Performance: 1663.227 0.014 +77: Performance: 1157.136 0.021 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -157133,10 +157199,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 9 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.2 +77: Time: 0.002 0.001 192.3 77: (ns/day) (hour/ns) -77: Performance: 1981.535 0.012 +77: Performance: 1319.326 0.018 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -157191,10 +157260,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 187.5 +77: Time: 0.002 0.001 192.4 77: (ns/day) (hour/ns) -77: Performance: 1782.064 0.013 +77: Performance: 1235.950 0.019 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 77: @@ -157249,10 +157321,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 187.9 +77: Time: 0.002 0.001 191.8 77: (ns/day) (hour/ns) -77: Performance: 1804.245 0.013 +77: Performance: 1251.390 0.019 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 77: @@ -157307,13 +157382,16 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 187.8 +77: Time: 0.002 0.001 192.1 77: (ns/day) (hour/ns) -77: Performance: 1790.090 0.013 +77: Performance: 1210.928 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (5524 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1555 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -157366,10 +157444,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.8 +77: Time: 0.003 0.001 193.4 77: (ns/day) (hour/ns) -77: Performance: 1385.960 0.017 +77: Performance: 1042.402 0.023 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -157421,10 +157502,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 10 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.1 +77: Time: 0.002 0.001 192.8 77: (ns/day) (hour/ns) -77: Performance: 1648.761 0.015 +77: Performance: 1181.435 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -157478,10 +157562,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 11 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 187.9 +77: Time: 0.002 0.001 189.5 77: (ns/day) (hour/ns) -77: Performance: 1982.492 0.012 +77: Performance: 1180.869 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -157536,10 +157623,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 188.2 +77: Time: 0.002 0.001 191.9 77: (ns/day) (hour/ns) -77: Performance: 1848.086 0.013 +77: Performance: 1245.445 0.019 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 77: @@ -157594,10 +157684,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.3 +77: Time: 0.002 0.001 191.9 77: (ns/day) (hour/ns) -77: Performance: 1814.608 0.013 +77: Performance: 1184.046 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 77: @@ -157652,16 +157745,16 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 5 % of the run time was spent communicating energies, +77: NOTE: 8 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.7 +77: Time: 0.002 0.001 191.9 77: (ns/day) (hour/ns) -77: Performance: 1725.657 0.014 +77: Performance: 1182.456 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3635 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1557 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -157714,10 +157807,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 7 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 192.6 +77: Time: 0.003 0.001 194.6 77: (ns/day) (hour/ns) -77: Performance: 1365.682 0.018 +77: Performance: 1017.187 0.024 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -157769,10 +157865,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 191.4 +77: Time: 0.003 0.001 194.4 77: (ns/day) (hour/ns) -77: Performance: 1674.074 0.014 +77: Performance: 1081.660 0.022 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -157834,10 +157933,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.2 +77: Time: 0.002 0.001 193.8 77: (ns/day) (hour/ns) -77: Performance: 1854.204 0.013 +77: Performance: 1167.442 0.021 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -157901,9 +158003,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.001 0.001 189.7 +77: Time: 0.002 0.001 191.3 77: (ns/day) (hour/ns) -77: Performance: 1864.304 0.013 +77: Performance: 1588.806 0.015 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 77: @@ -157967,9 +158069,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.1 +77: Time: 0.002 0.001 193.6 77: (ns/day) (hour/ns) -77: Performance: 1829.155 0.013 +77: Performance: 1203.123 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 77: @@ -158033,12 +158135,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.9 +77: Time: 0.002 0.001 193.2 77: (ns/day) (hour/ns) -77: Performance: 1824.010 0.013 +77: Performance: 1195.187 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (4683 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1557 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -158091,10 +158193,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 192.1 +77: Time: 0.003 0.002 194.6 77: (ns/day) (hour/ns) -77: Performance: 1399.022 0.017 +77: Performance: 937.400 0.026 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -158146,10 +158251,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.9 +77: Time: 0.003 0.001 194.2 77: (ns/day) (hour/ns) -77: Performance: 1659.419 0.014 +77: Performance: 1080.996 0.022 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -158203,10 +158311,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.7 +77: Time: 0.002 0.001 193.5 77: (ns/day) (hour/ns) -77: Performance: 1785.938 0.013 +77: Performance: 1164.243 0.021 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -158261,10 +158372,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 7 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.7 +77: Time: 0.003 0.001 193.4 77: (ns/day) (hour/ns) -77: Performance: 1743.482 0.014 +77: Performance: 1108.419 0.022 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 77: @@ -158319,10 +158433,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 7 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.0 +77: Time: 0.003 0.001 193.3 77: (ns/day) (hour/ns) -77: Performance: 1756.656 0.014 +77: Performance: 1115.544 0.022 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 77: @@ -158377,13 +158494,16 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.2 +77: Time: 0.003 0.001 192.9 77: (ns/day) (hour/ns) -77: Performance: 1704.175 0.014 +77: Performance: 1132.150 0.021 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (5776 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1568 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -158443,15 +158563,23 @@ 77: 77: Dynamic load balancing report: 77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 4.4%. -77: The balanceable part of the MD step is 63%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 2.8%. +77: Average load imbalance: 10.8%. +77: The balanceable part of the MD step is 59%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 6.4%. 77: +77: NOTE: 6.4 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. +77: +77: NOTE: 12 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.049 0.024 199.5 +77: Time: 0.004 0.002 193.5 77: (ns/day) (hour/ns) -77: Performance: 60.155 0.399 +77: Performance: 727.815 0.033 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -158509,19 +158637,24 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 2.7%. -77: The balanceable part of the MD step is 65%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.8%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 14.6%. +77: The balanceable part of the MD step is 59%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 8.7%. 77: +77: NOTE: 8.7 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: -77: NOTE: 6 % of the run time was spent communicating energies, +77: NOTE: 11 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.5 +77: Time: 0.003 0.002 192.3 77: (ns/day) (hour/ns) -77: Performance: 1194.840 0.020 +77: Performance: 853.386 0.028 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -158590,15 +158723,23 @@ 77: 77: Dynamic load balancing report: 77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 3.9%. -77: The balanceable part of the MD step is 60%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 2.3%. +77: Average load imbalance: 19.2%. +77: The balanceable part of the MD step is 56%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 10.8%. +77: +77: NOTE: 10.8 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: +77: NOTE: 6 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.1 +77: Time: 0.003 0.002 191.8 77: (ns/day) (hour/ns) -77: Performance: 1237.813 0.019 +77: Performance: 923.420 0.026 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -158667,16 +158808,24 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 3.4%. -77: The balanceable part of the MD step is 57%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 2.0%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 18.3%. +77: The balanceable part of the MD step is 55%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 10.2%. +77: +77: NOTE: 10.2 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: +77: NOTE: 5 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.7 +77: Time: 0.003 0.002 191.8 77: (ns/day) (hour/ns) -77: Performance: 1171.104 0.020 +77: Performance: 890.967 0.027 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 77: @@ -158746,15 +158895,23 @@ 77: 77: Dynamic load balancing report: 77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 4.2%. -77: The balanceable part of the MD step is 56%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 2.3%. +77: Average load imbalance: 21.0%. +77: The balanceable part of the MD step is 55%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 11.6%. +77: +77: NOTE: 11.6 % of the available CPU time was lost due to load imbalance +77: in the domain decomposition. +77: You can consider manually changing the decomposition (option -dd); +77: e.g. by using fewer domains along the box dimension in which there is +77: considerable inhomogeneity in the simulated system. 77: +77: NOTE: 5 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 187.2 +77: Time: 0.003 0.002 192.0 77: (ns/day) (hour/ns) -77: Performance: 1238.435 0.019 +77: Performance: 863.554 0.028 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 77: @@ -158824,23 +158981,26 @@ 77: 77: Dynamic load balancing report: 77: DLB got disabled because it was unsuitable to use. -77: Average load imbalance: 9.3%. -77: The balanceable part of the MD step is 56%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 5.2%. +77: Average load imbalance: 18.2%. +77: The balanceable part of the MD step is 51%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 9.3%. 77: -77: NOTE: 5.2 % of the available CPU time was lost due to load imbalance +77: NOTE: 9.3 % of the available CPU time was lost due to load imbalance 77: in the domain decomposition. 77: You can consider manually changing the decomposition (option -dd); 77: e.g. by using fewer domains along the box dimension in which there is 77: considerable inhomogeneity in the simulated system. 77: +77: NOTE: 6 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.4 +77: Time: 0.003 0.002 191.4 77: (ns/day) (hour/ns) -77: Performance: 1215.947 0.020 +77: Performance: 833.019 0.029 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (5440 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1610 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -158893,10 +159053,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 9 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.259 0.129 199.9 +77: Time: 0.004 0.002 189.1 77: (ns/day) (hour/ns) -77: Performance: 11.357 2.113 +77: Performance: 671.967 0.036 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -158948,10 +159111,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 9 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.017 0.009 198.0 +77: Time: 0.004 0.002 190.7 77: (ns/day) (hour/ns) -77: Performance: 169.108 0.142 +77: Performance: 780.118 0.031 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -159013,10 +159179,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 187.1 +77: Time: 0.003 0.002 188.1 77: (ns/day) (hour/ns) -77: Performance: 1146.904 0.021 +77: Performance: 821.412 0.029 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -159079,10 +159248,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 185.1 +77: Time: 0.003 0.002 190.0 77: (ns/day) (hour/ns) -77: Performance: 1130.488 0.021 +77: Performance: 818.086 0.029 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 77: @@ -159145,10 +159317,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 7 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 187.3 +77: Time: 0.004 0.002 190.3 77: (ns/day) (hour/ns) -77: Performance: 1095.509 0.022 +77: Performance: 735.945 0.033 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 77: @@ -159211,13 +159386,16 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 7 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 185.2 +77: Time: 0.003 0.001 184.6 77: (ns/day) (hour/ns) -77: Performance: 1119.904 0.021 +77: Performance: 1025.825 0.023 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (9259 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1583 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -159271,9 +159449,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.002 189.1 +77: Time: 0.004 0.002 190.4 77: (ns/day) (hour/ns) -77: Performance: 907.237 0.026 +77: Performance: 636.853 0.038 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -159325,13 +159503,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 5 % of the run time was spent communicating energies, +77: NOTE: 9 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 186.9 +77: Time: 0.004 0.002 191.1 77: (ns/day) (hour/ns) -77: Performance: 1071.594 0.022 +77: Performance: 791.138 0.030 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -159385,13 +159563,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 5 % of the run time was spent communicating energies, +77: NOTE: 8 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 184.9 +77: Time: 0.003 0.002 191.0 77: (ns/day) (hour/ns) -77: Performance: 1128.314 0.021 +77: Performance: 802.736 0.030 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -159446,10 +159624,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 185.2 +77: Time: 0.004 0.002 190.8 77: (ns/day) (hour/ns) -77: Performance: 1109.317 0.022 +77: Performance: 800.753 0.030 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 77: @@ -159504,10 +159685,13 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 7 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 185.2 +77: Time: 0.004 0.002 190.9 77: (ns/day) (hour/ns) -77: Performance: 1117.771 0.021 +77: Performance: 743.674 0.032 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 77: @@ -159562,19 +159746,22 @@ 77: 77: Writing final coordinates. 77: +77: NOTE: 8 % of the run time was spent communicating energies, +77: you might want to increase some nst* mdp options +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 187.2 +77: Time: 0.004 0.002 191.1 77: (ns/day) (hour/ns) -77: Performance: 1083.944 0.022 +77: Performance: 777.460 0.031 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (4764 ms) -77: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (49297 ms total) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1608 ms) +77: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (15780 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 10 tests from 1 test suite ran. (49305 ms total) +77: [==========] 10 tests from 1 test suite ran. (15795 ms total) 77: [ PASSED ] 10 tests. -77/81 Test #77: MdrunMpiCoordinationConstraintsTestsTwoRanks ... Passed 49.32 sec +77/81 Test #77: MdrunMpiCoordinationConstraintsTestsTwoRanks ... Passed 15.82 sec test 78 Start 78: MdrunFEPTests @@ -159628,7 +159815,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -608179425 +78: Setting the LD random seed to 2143155830 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -159667,13 +159854,13 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.869 0.935 200.0 +78: Time: 0.137 0.068 199.8 78: (ns/day) (hour/ns) -78: Performance: 1.941 12.364 +78: Performance: 26.559 0.904 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 78: -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (1157 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (111 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -159718,7 +159905,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -1218500610 +78: Setting the LD random seed to 2004705091 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -159757,12 +159944,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.335 0.668 200.0 +78: Time: 0.118 0.059 199.8 78: (ns/day) (hour/ns) -78: Performance: 2.718 8.831 +78: Performance: 30.774 0.780 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (763 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (81 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -159815,7 +160002,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -1216417283 +78: Setting the LD random seed to -236064962 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -159854,12 +160041,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.108 0.554 200.0 +78: Time: 0.075 0.038 199.7 78: (ns/day) (hour/ns) -78: Performance: 3.275 7.329 +78: Performance: 48.014 0.500 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (683 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (54 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -159909,7 +160096,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 100 steps, 0.1 ps. -78: Setting the LD random seed to -577896453 +78: Setting the LD random seed to -573530202 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -159948,11 +160135,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 6.791 3.396 200.0 +78: Time: 0.355 0.178 199.9 78: (ns/day) (hour/ns) -78: Performance: 2.570 9.339 +78: Performance: 49.121 0.489 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (3473 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (197 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 78: 78: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -160032,7 +160219,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to 1777860607 +78: Setting the LD random seed to -69715 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -160069,12 +160256,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.721 0.861 200.0 +78: Time: 0.098 0.049 199.8 78: (ns/day) (hour/ns) -78: Performance: 2.108 11.383 +78: Performance: 37.174 0.646 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (933 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (65 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 78: 78: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -160160,7 +160347,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to 1576381407 +78: Setting the LD random seed to -340570258 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -160197,12 +160384,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.090 0.545 200.0 +78: Time: 0.098 0.049 199.8 78: (ns/day) (hour/ns) -78: Performance: 3.327 7.213 +78: Performance: 36.952 0.649 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (607 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (66 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 78: 78: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -160242,7 +160429,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -58991121 +78: Setting the LD random seed to -608305203 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -160279,12 +160466,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.607 0.303 200.0 +78: Time: 0.026 0.013 199.2 78: (ns/day) (hour/ns) -78: Performance: 5.979 4.014 +78: Performance: 140.712 0.171 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (359 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (28 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 78: 78: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -160322,12 +160509,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.547 0.273 199.9 +78: Time: 0.027 0.014 199.1 78: (ns/day) (hour/ns) -78: Performance: 6.637 3.616 +78: Performance: 134.384 0.179 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -78: Setting the LD random seed to -38354958 +78: Setting the LD random seed to -1350594561 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -160360,7 +160547,7 @@ 78: Estimate for the relative computational load of the PME mesh part: 0.87 78: 78: This run will generate roughly 0 Mb of data -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (307 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (28 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -160408,7 +160595,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -402787333 +78: Setting the LD random seed to -419693062 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -160445,12 +160632,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.909 0.455 200.0 +78: Time: 0.126 0.063 199.8 78: (ns/day) (hour/ns) -78: Performance: 3.991 6.013 +78: Performance: 28.747 0.835 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (507 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (81 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -160498,7 +160685,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to 1469957071 +78: Setting the LD random seed to -553846020 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -160535,18 +160722,18 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.634 0.317 200.0 +78: Time: 0.055 0.027 199.6 78: (ns/day) (hour/ns) -78: Performance: 5.723 4.193 +78: Performance: 66.114 0.363 78: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (355 ms) -78: [----------] 10 tests from EquivalentToReference/FreeEnergyReferenceTest (9153 ms total) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (43 ms) +78: [----------] 10 tests from EquivalentToReference/FreeEnergyReferenceTest (762 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 10 tests from 1 test suite ran. (9177 ms total) +78: [==========] 10 tests from 1 test suite ran. (777 ms total) 78: [ PASSED ] 10 tests. -78/81 Test #78: MdrunFEPTests .................................. Passed 9.22 sec +78/81 Test #78: MdrunFEPTests .................................. Passed 0.80 sec test 79 Start 79: MdrunPullTests @@ -160601,12 +160788,15 @@ 79: 79: Writing final coordinates. 79: +79: NOTE: 13 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.651 0.326 200.0 +79: Time: 0.063 0.032 199.7 79: (ns/day) (hour/ns) -79: Performance: 5.574 4.306 +79: Performance: 57.207 0.420 79: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (1116 ms) +79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (327 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -160652,12 +160842,15 @@ 79: 79: Writing final coordinates. 79: +79: NOTE: 12 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.302 0.151 199.9 +79: Time: 0.064 0.032 199.7 79: (ns/day) (hour/ns) -79: Performance: 12.024 1.996 +79: Performance: 56.773 0.423 79: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (796 ms) +79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (301 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -160706,12 +160899,15 @@ 79: 79: Writing final coordinates. 79: +79: NOTE: 12 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.308 0.154 199.9 +79: Time: 0.063 0.032 199.7 79: (ns/day) (hour/ns) -79: Performance: 11.763 2.040 +79: Performance: 57.406 0.418 79: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (711 ms) +79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (298 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -160759,18 +160955,21 @@ 79: 79: Writing final coordinates. 79: +79: NOTE: 13 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.311 0.156 199.9 +79: Time: 0.063 0.032 199.6 79: (ns/day) (hour/ns) -79: Performance: 11.648 2.060 +79: Performance: 57.345 0.419 79: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (743 ms) -79: [----------] 4 tests from PullTest/PullIntegrationTest (3368 ms total) +79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (305 ms) +79: [----------] 4 tests from PullTest/PullIntegrationTest (1232 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 4 tests from 1 test suite ran. (3392 ms total) +79: [==========] 4 tests from 1 test suite ran. (1247 ms total) 79: [ PASSED ] 4 tests. -79/81 Test #79: MdrunPullTests ................................. Passed 3.45 sec +79/81 Test #79: MdrunPullTests ................................. Passed 1.27 sec test 80 Start 80: MdrunSimulatorComparison @@ -160830,9 +161029,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 199.5 +80: Time: 0.006 0.003 197.7 80: (ns/day) (hour/ns) -80: Performance: 124.348 0.193 +80: Performance: 457.323 0.052 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -160849,15 +161048,15 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.040 0.020 199.4 +80: Time: 0.003 0.002 191.6 80: (ns/day) (hour/ns) -80: Performance: 73.277 0.328 +80: Performance: 951.590 0.025 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 80: 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (62 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (18 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -160916,9 +161115,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.272 0.136 199.9 +80: Time: 0.003 0.002 195.2 80: (ns/day) (hour/ns) -80: Performance: 10.810 2.220 +80: Performance: 948.075 0.025 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -160935,14 +161134,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.292 0.146 199.9 +80: Time: 0.003 0.002 193.3 80: (ns/day) (hour/ns) -80: Performance: 10.066 2.384 +80: Performance: 881.849 0.027 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (322 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (13 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 @@ -160993,9 +161192,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.272 0.136 199.9 +80: Time: 0.003 0.001 194.2 80: (ns/day) (hour/ns) -80: Performance: 10.802 2.222 +80: Performance: 1086.716 0.022 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -161013,14 +161212,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.276 0.138 199.9 +80: Time: 0.002 0.001 191.9 80: (ns/day) (hour/ns) -80: Performance: 10.653 2.253 +80: Performance: 1278.397 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (293 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (11 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -161075,9 +161274,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.210 0.105 199.9 +80: Time: 0.003 0.001 194.2 80: (ns/day) (hour/ns) -80: Performance: 14.001 1.714 +80: Performance: 1097.754 0.022 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -161095,14 +161294,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.226 0.113 199.9 +80: Time: 0.003 0.002 194.1 80: (ns/day) (hour/ns) -80: Performance: 12.993 1.847 +80: Performance: 932.152 0.026 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (229 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (10 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -161147,9 +161346,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.196 0.098 199.9 +80: Time: 0.003 0.002 195.3 80: (ns/day) (hour/ns) -80: Performance: 14.945 1.606 +80: Performance: 860.298 0.028 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -161167,14 +161366,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.216 0.108 199.9 +80: Time: 0.002 0.001 191.2 80: (ns/day) (hour/ns) -80: Performance: 13.588 1.766 +80: Performance: 1486.989 0.016 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (231 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (9 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 @@ -161231,9 +161430,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.164 0.082 199.9 +80: Time: 0.002 0.001 194.1 80: (ns/day) (hour/ns) -80: Performance: 17.890 1.342 +80: Performance: 1209.382 0.020 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -161251,14 +161450,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.142 0.071 199.9 +80: Time: 0.003 0.001 194.2 80: (ns/day) (hour/ns) -80: Performance: 20.746 1.157 +80: Performance: 1100.106 0.022 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (164 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (9 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -161319,9 +161518,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.135 0.067 199.9 +80: Time: 0.002 0.001 194.7 80: (ns/day) (hour/ns) -80: Performance: 21.818 1.100 +80: Performance: 1215.107 0.020 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -161339,14 +161538,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.143 0.072 199.8 +80: Time: 0.002 0.001 192.0 80: (ns/day) (hour/ns) -80: Performance: 20.525 1.169 +80: Performance: 1368.109 0.018 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (153 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (8 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -161399,9 +161598,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.134 0.067 199.9 +80: Time: 0.002 0.001 194.3 80: (ns/day) (hour/ns) -80: Performance: 21.908 1.095 +80: Performance: 1210.809 0.020 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -161419,14 +161618,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.143 0.072 199.8 +80: Time: 0.002 0.001 192.6 80: (ns/day) (hour/ns) -80: Performance: 20.491 1.171 +80: Performance: 1442.424 0.017 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (151 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (8 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 @@ -161473,9 +161672,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.256 0.128 199.9 +80: Time: 0.004 0.002 195.3 80: (ns/day) (hour/ns) -80: Performance: 11.463 2.094 +80: Performance: 803.311 0.030 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -161493,14 +161692,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.140 0.070 199.9 +80: Time: 0.002 0.001 193.3 80: (ns/day) (hour/ns) -80: Performance: 20.992 1.143 +80: Performance: 1306.595 0.018 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (210 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (9 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -161545,9 +161744,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.205 0.102 199.9 +80: Time: 0.003 0.001 195.5 80: (ns/day) (hour/ns) -80: Performance: 14.348 1.673 +80: Performance: 991.565 0.024 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -161565,14 +161764,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.217 0.108 199.9 +80: Time: 0.002 0.001 193.3 80: (ns/day) (hour/ns) -80: Performance: 13.550 1.771 +80: Performance: 1644.140 0.015 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (222 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -161619,9 +161818,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.237 0.119 199.9 +80: Time: 0.003 0.001 195.3 80: (ns/day) (hour/ns) -80: Performance: 12.372 1.940 +80: Performance: 1007.951 0.024 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -161639,14 +161838,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.222 0.111 199.9 +80: Time: 0.002 0.001 191.7 80: (ns/day) (hour/ns) -80: Performance: 13.229 1.814 +80: Performance: 1549.835 0.015 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (244 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: @@ -161691,9 +161890,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.389 0.195 199.9 +80: Time: 0.003 0.002 193.5 80: (ns/day) (hour/ns) -80: Performance: 7.548 3.179 +80: Performance: 951.296 0.025 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -161711,14 +161910,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.216 0.108 199.9 +80: Time: 0.002 0.001 192.7 80: (ns/day) (hour/ns) -80: Performance: 13.621 1.762 +80: Performance: 1440.738 0.017 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (319 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -161771,9 +161970,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.210 0.105 199.9 +80: Time: 0.002 0.001 193.6 80: (ns/day) (hour/ns) -80: Performance: 13.961 1.719 +80: Performance: 1457.094 0.016 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -161790,18 +161989,15 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 44 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.144 0.072 199.8 +80: Time: 0.002 0.001 192.4 80: (ns/day) (hour/ns) -80: Performance: 20.359 1.179 +80: Performance: 1717.957 0.014 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (236 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -161862,9 +162058,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.184 0.092 199.9 +80: Time: 0.002 0.001 193.6 80: (ns/day) (hour/ns) -80: Performance: 15.925 1.507 +80: Performance: 1466.808 0.016 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -161882,14 +162078,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.041 0.021 199.4 +80: Time: 0.002 0.001 192.0 80: (ns/day) (hour/ns) -80: Performance: 71.079 0.338 +80: Performance: 1628.494 0.015 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (188 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -161940,9 +162136,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.298 0.149 199.9 +80: Time: 0.003 0.001 195.0 80: (ns/day) (hour/ns) -80: Performance: 9.854 2.436 +80: Performance: 1124.401 0.021 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -161960,14 +162156,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.302 0.151 199.9 +80: Time: 0.002 0.001 192.4 80: (ns/day) (hour/ns) -80: Performance: 9.712 2.471 +80: Performance: 1633.243 0.015 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (332 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 @@ -162024,9 +162220,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.257 0.129 199.9 +80: Time: 0.002 0.001 194.3 80: (ns/day) (hour/ns) -80: Performance: 11.405 2.104 +80: Performance: 1246.075 0.019 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -162044,14 +162240,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.271 0.135 199.9 +80: Time: 0.002 0.001 193.8 80: (ns/day) (hour/ns) -80: Performance: 10.855 2.211 +80: Performance: 1509.949 0.016 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (283 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -162114,9 +162310,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.254 0.127 199.9 +80: Time: 0.002 0.001 194.2 80: (ns/day) (hour/ns) -80: Performance: 11.571 2.074 +80: Performance: 1280.522 0.019 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -162134,14 +162330,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.200 0.100 199.9 +80: Time: 0.002 0.001 193.0 80: (ns/day) (hour/ns) -80: Performance: 14.714 1.631 +80: Performance: 1509.579 0.016 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (253 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -162194,9 +162390,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.177 0.089 199.9 +80: Time: 0.002 0.001 194.4 80: (ns/day) (hour/ns) -80: Performance: 16.561 1.449 +80: Performance: 1295.876 0.019 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -162214,14 +162410,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.191 0.095 199.9 +80: Time: 0.002 0.001 193.4 80: (ns/day) (hour/ns) -80: Performance: 15.402 1.558 +80: Performance: 1504.418 0.016 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (198 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -162283,9 +162479,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.192 0.096 199.9 +80: Time: 0.002 0.001 195.6 80: (ns/day) (hour/ns) -80: Performance: 15.315 1.567 +80: Performance: 1244.564 0.019 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -162302,14 +162498,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.212 0.106 199.9 +80: Time: 0.002 0.001 192.6 80: (ns/day) (hour/ns) -80: Performance: 13.834 1.735 +80: Performance: 1480.200 0.016 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (612 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (290 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: @@ -162376,13 +162572,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 13 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.217 0.109 199.9 +80: Time: 0.002 0.001 195.3 80: (ns/day) (hour/ns) -80: Performance: 13.519 1.775 +80: Performance: 1168.993 0.021 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -162399,14 +162592,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.204 0.102 199.9 +80: Time: 0.002 0.001 192.3 80: (ns/day) (hour/ns) -80: Performance: 14.403 1.666 +80: Performance: 1366.895 0.018 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (643 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (279 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -162466,9 +162659,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.212 0.106 199.9 +80: Time: 0.002 0.001 194.2 80: (ns/day) (hour/ns) -80: Performance: 13.836 1.735 +80: Performance: 1208.908 0.020 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -162486,14 +162679,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.194 0.097 199.9 +80: Time: 0.002 0.001 192.6 80: (ns/day) (hour/ns) -80: Performance: 15.107 1.589 +80: Performance: 1429.704 0.017 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (572 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (287 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: @@ -162557,9 +162750,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.239 0.119 199.9 +80: Time: 0.009 0.005 197.8 80: (ns/day) (hour/ns) -80: Performance: 12.297 1.952 +80: Performance: 325.940 0.074 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -162577,14 +162770,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.296 0.148 199.9 +80: Time: 0.002 0.001 192.6 80: (ns/day) (hour/ns) -80: Performance: 9.915 2.421 +80: Performance: 1383.781 0.017 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (674 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (292 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: @@ -162638,9 +162831,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.087 0.044 199.8 +80: Time: 0.002 0.001 194.1 80: (ns/day) (hour/ns) -80: Performance: 33.693 0.712 +80: Performance: 1161.719 0.021 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -162658,14 +162851,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.281 0.140 199.9 +80: Time: 0.002 0.001 192.5 80: (ns/day) (hour/ns) -80: Performance: 10.467 2.293 +80: Performance: 1333.173 0.018 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (747 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (289 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 @@ -162731,9 +162924,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.257 0.128 199.9 +80: Time: 0.002 0.001 194.1 80: (ns/day) (hour/ns) -80: Performance: 11.447 2.097 +80: Performance: 1219.195 0.020 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -162751,14 +162944,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.277 0.138 199.9 +80: Time: 0.002 0.001 192.4 80: (ns/day) (hour/ns) -80: Performance: 10.606 2.263 +80: Performance: 1455.373 0.016 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (1000 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (289 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: @@ -162828,9 +163021,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.136 0.068 199.8 +80: Time: 0.002 0.001 193.5 80: (ns/day) (hour/ns) -80: Performance: 21.510 1.116 +80: Performance: 1170.770 0.020 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -162848,14 +163041,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.357 0.179 199.9 +80: Time: 0.002 0.001 192.1 80: (ns/day) (hour/ns) -80: Performance: 8.223 2.919 +80: Performance: 1404.604 0.017 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (1068 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (290 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: @@ -162917,9 +163110,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.407 0.203 200.0 +80: Time: 0.003 0.001 194.4 80: (ns/day) (hour/ns) -80: Performance: 7.219 3.324 +80: Performance: 1135.384 0.021 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -162937,14 +163130,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.513 0.256 200.0 +80: Time: 0.002 0.001 192.5 80: (ns/day) (hour/ns) -80: Performance: 5.726 4.191 +80: Performance: 1417.206 0.017 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (1400 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (288 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -163002,9 +163195,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.475 0.238 200.0 +80: Time: 0.003 0.001 194.5 80: (ns/day) (hour/ns) -80: Performance: 6.179 3.884 +80: Performance: 1121.127 0.021 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -163022,14 +163215,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.279 0.140 199.9 +80: Time: 0.002 0.001 193.4 80: (ns/day) (hour/ns) -80: Performance: 10.506 2.284 +80: Performance: 1301.626 0.018 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (1304 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (286 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 @@ -163085,9 +163278,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.311 0.155 199.9 +80: Time: 0.003 0.001 194.4 80: (ns/day) (hour/ns) -80: Performance: 9.452 2.539 +80: Performance: 1065.847 0.023 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -163105,14 +163298,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.323 0.161 199.9 +80: Time: 0.002 0.001 192.9 80: (ns/day) (hour/ns) -80: Performance: 9.099 2.638 +80: Performance: 1317.774 0.018 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (1239 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (289 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 @@ -163176,9 +163369,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.327 0.163 199.9 +80: Time: 0.002 0.001 194.2 80: (ns/day) (hour/ns) -80: Performance: 8.985 2.671 +80: Performance: 1210.571 0.020 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -163196,14 +163389,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.457 0.229 199.9 +80: Time: 0.002 0.001 192.9 80: (ns/day) (hour/ns) -80: Performance: 6.427 3.734 +80: Performance: 1461.935 0.016 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (1383 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (283 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: @@ -163273,9 +163466,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.562 0.281 200.0 +80: Time: 0.002 0.001 194.4 80: (ns/day) (hour/ns) -80: Performance: 5.224 4.594 +80: Performance: 1166.337 0.021 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -163293,14 +163486,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.600 0.300 200.0 +80: Time: 0.002 0.001 192.4 80: (ns/day) (hour/ns) -80: Performance: 4.892 4.906 +80: Performance: 1434.364 0.017 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (1652 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (283 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: @@ -163360,9 +163553,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.420 0.210 200.0 +80: Time: 0.002 0.001 194.1 80: (ns/day) (hour/ns) -80: Performance: 6.988 3.435 +80: Performance: 1145.092 0.021 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -163380,14 +163573,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.488 0.244 199.9 +80: Time: 0.002 0.001 192.4 80: (ns/day) (hour/ns) -80: Performance: 6.020 3.987 +80: Performance: 1403.644 0.017 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (1774 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (288 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -163400,7 +163593,7 @@ 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 80: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) -80: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (18174 ms total) +80: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (3908 ms total) 80: 80: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -163451,9 +163644,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.328 0.164 199.9 +80: Time: 0.001 0.001 191.3 80: (ns/day) (hour/ns) -80: Performance: 8.956 2.680 +80: Performance: 1936.685 0.012 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -163470,14 +163663,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.257 0.128 199.9 +80: Time: 0.002 0.001 195.1 80: (ns/day) (hour/ns) -80: Performance: 11.435 2.099 +80: Performance: 1474.885 0.016 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (333 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (6 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: @@ -163526,9 +163719,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.264 0.132 199.9 +80: Time: 0.002 0.001 191.7 80: (ns/day) (hour/ns) -80: Performance: 11.128 2.157 +80: Performance: 1680.009 0.014 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -163545,14 +163738,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.307 0.153 199.9 +80: Time: 0.002 0.001 194.8 80: (ns/day) (hour/ns) -80: Performance: 9.578 2.506 +80: Performance: 1302.727 0.018 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (317 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -163611,9 +163804,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.228 0.114 199.9 +80: Time: 0.002 0.001 191.5 80: (ns/day) (hour/ns) -80: Performance: 12.864 1.866 +80: Performance: 1791.391 0.013 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -163630,14 +163823,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.308 0.154 199.9 +80: Time: 0.002 0.001 194.4 80: (ns/day) (hour/ns) -80: Performance: 9.523 2.520 +80: Performance: 1426.394 0.017 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (290 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 @@ -163684,9 +163877,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.260 0.130 199.9 +80: Time: 0.001 0.001 191.8 80: (ns/day) (hour/ns) -80: Performance: 11.294 2.125 +80: Performance: 2031.858 0.012 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -163704,14 +163897,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.310 0.155 199.9 +80: Time: 0.002 0.001 193.8 80: (ns/day) (hour/ns) -80: Performance: 9.477 2.533 +80: Performance: 1530.582 0.016 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (319 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (6 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: @@ -163756,9 +163949,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.236 0.118 199.9 +80: Time: 0.001 0.001 190.6 80: (ns/day) (hour/ns) -80: Performance: 12.437 1.930 +80: Performance: 1974.549 0.012 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -163776,14 +163969,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.202 0.101 199.9 +80: Time: 0.002 0.001 193.8 80: (ns/day) (hour/ns) -80: Performance: 14.503 1.655 +80: Performance: 1267.873 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (242 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: @@ -163838,9 +164031,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.261 0.131 199.9 +80: Time: 0.002 0.001 191.4 80: (ns/day) (hour/ns) -80: Performance: 11.235 2.136 +80: Performance: 1702.292 0.014 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -163858,14 +164051,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.273 0.137 199.9 +80: Time: 0.003 0.001 193.9 80: (ns/day) (hour/ns) -80: Performance: 10.742 2.234 +80: Performance: 1091.917 0.022 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (295 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -163910,9 +164103,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.175 0.087 199.8 +80: Time: 0.001 0.001 190.8 80: (ns/day) (hour/ns) -80: Performance: 16.807 1.428 +80: Performance: 1922.782 0.012 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -163930,14 +164123,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.188 0.094 199.8 +80: Time: 0.002 0.001 193.6 80: (ns/day) (hour/ns) -80: Performance: 15.601 1.538 +80: Performance: 1443.438 0.017 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (203 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (6 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -163990,9 +164183,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.217 0.109 199.9 +80: Time: 0.001 0.001 191.2 80: (ns/day) (hour/ns) -80: Performance: 13.522 1.775 +80: Performance: 2046.709 0.012 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -164010,14 +164203,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.156 0.078 199.9 +80: Time: 0.002 0.001 194.1 80: (ns/day) (hour/ns) -80: Performance: 18.780 1.278 +80: Performance: 1565.589 0.015 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (207 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (6 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: @@ -164070,9 +164263,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.226 0.113 199.9 +80: Time: 0.001 0.001 186.2 80: (ns/day) (hour/ns) -80: Performance: 12.968 1.851 +80: Performance: 1950.790 0.012 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -164090,14 +164283,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.256 0.128 199.9 +80: Time: 0.002 0.001 193.2 80: (ns/day) (hour/ns) -80: Performance: 11.487 2.089 +80: Performance: 1297.787 0.018 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (273 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: @@ -164158,9 +164351,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.156 0.078 199.8 +80: Time: 0.002 0.001 191.4 80: (ns/day) (hour/ns) -80: Performance: 18.788 1.277 +80: Performance: 1661.433 0.014 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -164178,14 +164371,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.174 0.087 199.9 +80: Time: 0.002 0.001 193.3 80: (ns/day) (hour/ns) -80: Performance: 16.908 1.419 +80: Performance: 1426.063 0.017 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (185 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: @@ -164238,9 +164431,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.176 0.088 199.9 +80: Time: 0.001 0.001 190.6 80: (ns/day) (hour/ns) -80: Performance: 16.714 1.436 +80: Performance: 1942.792 0.012 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -164257,18 +164450,15 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 13 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.178 0.089 199.9 +80: Time: 0.002 0.001 192.9 80: (ns/day) (hour/ns) -80: Performance: 16.506 1.454 +80: Performance: 1412.656 0.017 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (198 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (6 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -164317,9 +164507,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.157 0.079 199.8 +80: Time: 0.001 0.001 190.8 80: (ns/day) (hour/ns) -80: Performance: 18.660 1.286 +80: Performance: 2004.749 0.012 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -164337,14 +164527,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.148 0.074 199.9 +80: Time: 0.002 0.001 193.4 80: (ns/day) (hour/ns) -80: Performance: 19.899 1.206 +80: Performance: 1505.154 0.016 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (166 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (6 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -164393,9 +164583,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.168 0.084 199.8 +80: Time: 0.002 0.001 191.5 80: (ns/day) (hour/ns) -80: Performance: 17.428 1.377 +80: Performance: 1720.836 0.014 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -164413,14 +164603,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.224 0.112 199.9 +80: Time: 0.002 0.001 192.9 80: (ns/day) (hour/ns) -80: Performance: 13.084 1.834 +80: Performance: 1435.367 0.017 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (214 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: @@ -164479,9 +164669,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.319 0.159 199.9 +80: Time: 0.001 0.001 190.7 80: (ns/day) (hour/ns) -80: Performance: 9.213 2.605 +80: Performance: 1953.264 0.012 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -164499,14 +164689,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.345 0.172 199.9 +80: Time: 0.002 0.001 193.7 80: (ns/day) (hour/ns) -80: Performance: 8.520 2.817 +80: Performance: 1429.372 0.017 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (362 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (7 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: @@ -164555,9 +164745,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.234 0.117 199.9 +80: Time: 0.001 0.001 191.3 80: (ns/day) (hour/ns) -80: Performance: 12.527 1.916 +80: Performance: 1971.390 0.012 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 80: @@ -164575,14 +164765,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.284 0.142 199.9 +80: Time: 0.002 0.001 193.6 80: (ns/day) (hour/ns) -80: Performance: 10.336 2.322 +80: Performance: 1471.362 0.016 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (294 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (6 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -164640,9 +164830,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.379 0.190 199.9 +80: Time: 0.006 0.003 197.1 80: (ns/day) (hour/ns) -80: Performance: 7.751 3.097 +80: Performance: 520.057 0.046 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -164659,14 +164849,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.362 0.181 200.0 +80: Time: 0.002 0.001 195.3 80: (ns/day) (hour/ns) -80: Performance: 8.114 2.958 +80: Performance: 1281.055 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (1350 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (283 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: @@ -164724,9 +164914,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.043 0.021 199.3 +80: Time: 0.005 0.003 196.4 80: (ns/day) (hour/ns) -80: Performance: 68.860 0.349 +80: Performance: 559.444 0.043 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -164742,18 +164932,15 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 11 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.297 0.148 199.9 +80: Time: 0.002 0.001 195.2 80: (ns/day) (hour/ns) -80: Performance: 9.902 2.424 +80: Performance: 1270.487 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (1206 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (283 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: @@ -164821,9 +165008,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.250 0.125 199.9 +80: Time: 0.004 0.002 195.2 80: (ns/day) (hour/ns) -80: Performance: 11.736 2.045 +80: Performance: 778.344 0.031 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -164840,14 +165027,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.143 0.071 199.9 +80: Time: 0.002 0.001 195.2 80: (ns/day) (hour/ns) -80: Performance: 20.584 1.166 +80: Performance: 1292.884 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (1121 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (283 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 @@ -164903,9 +165090,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.208 0.104 199.9 +80: Time: 0.004 0.002 195.1 80: (ns/day) (hour/ns) -80: Performance: 14.082 1.704 +80: Performance: 785.991 0.031 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -164923,14 +165110,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.211 0.106 199.9 +80: Time: 0.002 0.001 194.5 80: (ns/day) (hour/ns) -80: Performance: 13.912 1.725 +80: Performance: 1268.917 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (553 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (282 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: @@ -164984,9 +165171,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.178 0.089 199.8 +80: Time: 0.004 0.002 195.2 80: (ns/day) (hour/ns) -80: Performance: 16.465 1.458 +80: Performance: 763.016 0.031 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -165004,14 +165191,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.257 0.129 199.9 +80: Time: 0.002 0.001 191.1 80: (ns/day) (hour/ns) -80: Performance: 11.415 2.102 +80: Performance: 1229.905 0.020 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (650 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (279 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -165075,9 +165262,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.170 0.085 199.8 +80: Time: 0.004 0.002 195.8 80: (ns/day) (hour/ns) -80: Performance: 17.253 1.391 +80: Performance: 679.452 0.035 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -165095,14 +165282,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.180 0.090 199.9 +80: Time: 0.002 0.001 194.3 80: (ns/day) (hour/ns) -80: Performance: 16.324 1.470 +80: Performance: 1224.770 0.020 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (667 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (280 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -165156,9 +165343,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.100 0.050 199.7 +80: Time: 0.005 0.003 196.4 80: (ns/day) (hour/ns) -80: Performance: 29.208 0.822 +80: Performance: 567.640 0.042 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -165176,14 +165363,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.010 0.005 198.0 +80: Time: 0.002 0.001 193.9 80: (ns/day) (hour/ns) -80: Performance: 293.543 0.082 +80: Performance: 1235.083 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (522 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (282 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: @@ -165245,9 +165432,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.196 0.098 199.9 +80: Time: 0.004 0.002 195.8 80: (ns/day) (hour/ns) -80: Performance: 14.989 1.601 +80: Performance: 705.358 0.034 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -165265,14 +165452,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.138 0.069 199.9 +80: Time: 0.002 0.001 193.6 80: (ns/day) (hour/ns) -80: Performance: 21.343 1.124 +80: Performance: 1287.750 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (536 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (283 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: @@ -165334,9 +165521,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.140 0.070 199.8 +80: Time: 0.004 0.002 195.0 80: (ns/day) (hour/ns) -80: Performance: 20.991 1.143 +80: Performance: 782.496 0.031 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -165354,14 +165541,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.139 0.069 199.9 +80: Time: 0.002 0.001 194.1 80: (ns/day) (hour/ns) -80: Performance: 21.142 1.135 +80: Performance: 1255.470 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (464 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (279 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: @@ -165431,9 +165618,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 198.8 +80: Time: 0.004 0.002 195.3 80: (ns/day) (hour/ns) -80: Performance: 131.505 0.183 +80: Performance: 720.622 0.033 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -165451,14 +165638,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.062 0.031 199.7 +80: Time: 0.002 0.001 193.6 80: (ns/day) (hour/ns) -80: Performance: 47.381 0.507 +80: Performance: 1256.495 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (455 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (274 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -165520,9 +165707,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.005 197.1 +80: Time: 0.004 0.002 195.6 80: (ns/day) (hour/ns) -80: Performance: 307.860 0.078 +80: Performance: 712.125 0.034 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -165540,14 +165727,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.164 0.082 199.9 +80: Time: 0.002 0.001 194.5 80: (ns/day) (hour/ns) -80: Performance: 17.916 1.340 +80: Performance: 1283.724 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (542 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (272 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -165605,9 +165792,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.176 0.088 199.8 +80: Time: 0.004 0.002 195.8 80: (ns/day) (hour/ns) -80: Performance: 16.640 1.442 +80: Performance: 718.688 0.033 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -165625,14 +165812,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.203 0.101 199.9 +80: Time: 0.002 0.001 194.0 80: (ns/day) (hour/ns) -80: Performance: 14.479 1.658 +80: Performance: 1292.613 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (598 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (273 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: @@ -165690,9 +165877,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.135 0.068 199.8 +80: Time: 0.004 0.002 195.3 80: (ns/day) (hour/ns) -80: Performance: 21.699 1.106 +80: Performance: 797.694 0.030 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -165710,14 +165897,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.139 0.069 199.9 +80: Time: 0.002 0.001 194.2 80: (ns/day) (hour/ns) -80: Performance: 21.164 1.134 +80: Performance: 1280.256 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (526 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (271 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: @@ -165785,9 +165972,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.142 0.071 199.8 +80: Time: 0.005 0.002 196.0 80: (ns/day) (hour/ns) -80: Performance: 20.671 1.161 +80: Performance: 625.504 0.038 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -165805,14 +165992,14 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.142 0.071 199.9 +80: Time: 0.002 0.001 193.7 80: (ns/day) (hour/ns) -80: Performance: 20.676 1.161 +80: Performance: 1270.750 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (470 ms) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (276 ms) 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: @@ -165870,9 +166057,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 198.7 +80: Time: 0.005 0.003 196.3 80: (ns/day) (hour/ns) -80: Performance: 131.995 0.182 +80: Performance: 575.756 0.042 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 80: @@ -165890,15 +166077,15 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.152 0.076 199.9 +80: Time: 0.002 0.001 194.0 80: (ns/day) (hour/ns) -80: Performance: 19.367 1.239 +80: Performance: 1295.603 0.019 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (703 ms) -80: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (14274 ms total) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (274 ms) +80: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (4289 ms total) 80: 80: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 80: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -165957,9 +166144,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.195 0.098 199.9 +80: Time: 0.002 0.001 194.3 80: (ns/day) (hour/ns) -80: Performance: 15.019 1.598 +80: Performance: 1257.521 0.019 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -165976,15 +166163,15 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.204 0.102 199.8 +80: Time: 0.002 0.001 191.4 80: (ns/day) (hour/ns) -80: Performance: 14.354 1.672 +80: Performance: 1488.426 0.016 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (214 ms) -80: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (214 ms total) +80: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (7 ms) +80: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (7 ms total) 80: 80: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 80: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 @@ -166043,9 +166230,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.135 0.067 199.8 +80: Time: 0.002 0.001 191.2 80: (ns/day) (hour/ns) -80: Performance: 21.793 1.101 +80: Performance: 1716.999 0.014 80: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 1 MPI thread @@ -166062,20 +166249,20 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.139 0.069 199.8 +80: Time: 0.002 0.001 191.7 80: (ns/day) (hour/ns) -80: Performance: 21.164 1.134 +80: Performance: 1157.354 0.021 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 80: -80: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (151 ms) -80: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (151 ms total) +80: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (8 ms) +80: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (8 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 94 tests from 4 test suites ran. (32878 ms total) +80: [==========] 94 tests from 4 test suites ran. (8250 ms total) 80: [ PASSED ] 94 tests. -80/81 Test #80: MdrunSimulatorComparison ....................... Passed 32.91 sec +80/81 Test #80: MdrunSimulatorComparison ....................... Passed 8.28 sec test 81 Start 81: MdrunVirtualSiteTests @@ -166140,34 +166327,24 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 24.0%. -81: The balanceable part of the MD step is 31%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 7.5%. -81: -81: NOTE: 7.5 % of the available CPU time was lost due to load imbalance -81: in the domain decomposition. -81: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -81: You can also consider manually changing the decomposition (option -dd); -81: e.g. by using fewer domains along the box dimension in which there is -81: considerable inhomogeneity in the simulated system. +81: Average load imbalance: 3.8%. +81: The balanceable part of the MD step is 47%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.8%. 81: -81: NOTE: 18 % of the run time was spent in domain decomposition, -81: 0 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: NOTE: 10 % of the run time was spent communicating energies, +81: NOTE: 37 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.700 0.350 200.0 +81: Time: 0.007 0.003 193.9 81: (ns/day) (hour/ns) -81: Performance: 2.223 10.798 +81: Performance: 226.485 0.106 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: trr version: GMX_trn_file (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (863 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (17 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 @@ -166220,23 +166397,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 2.4%. -81: The balanceable part of the MD step is 44%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.0%. +81: Average load imbalance: 3.6%. +81: The balanceable part of the MD step is 56%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 2.0%. 81: 81: -81: NOTE: 33 % of the run time was spent communicating energies, +81: NOTE: 27 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 191.6 +81: Time: 0.006 0.003 192.7 81: (ns/day) (hour/ns) -81: Performance: 624.269 0.038 +81: Performance: 263.013 0.091 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (142 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (15 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -166294,18 +166471,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 32 % of the run time was spent communicating energies, +81: NOTE: 30 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 189.2 +81: Time: 0.003 0.002 185.5 81: (ns/day) (hour/ns) -81: Performance: 858.400 0.028 +81: Performance: 414.658 0.058 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (41 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (17 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -166363,18 +166540,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 27 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 188.1 +81: Time: 0.003 0.001 188.3 81: (ns/day) (hour/ns) -81: Performance: 890.509 0.027 +81: Performance: 572.694 0.042 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (54 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (14 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -166432,18 +166609,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 28 % of the run time was spent communicating energies, +81: NOTE: 26 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 187.3 +81: Time: 0.002 0.001 188.4 81: (ns/day) (hour/ns) -81: Performance: 962.518 0.025 +81: Performance: 601.807 0.040 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (28 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (11 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -166505,18 +166682,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % of the run time was spent communicating energies, +81: NOTE: 25 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 188.4 +81: Time: 0.002 0.001 189.8 81: (ns/day) (hour/ns) -81: Performance: 923.543 0.026 +81: Performance: 640.513 0.037 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (46 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (11 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -166578,18 +166755,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 24 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 187.0 +81: Time: 0.002 0.001 187.1 81: (ns/day) (hour/ns) -81: Performance: 977.958 0.025 +81: Performance: 660.823 0.036 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (18 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (9 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -166651,18 +166828,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 23 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 187.9 +81: Time: 0.002 0.001 190.3 81: (ns/day) (hour/ns) -81: Performance: 946.182 0.025 +81: Performance: 681.750 0.035 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (13 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (9 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -166713,23 +166890,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 2.4%. -81: The balanceable part of the MD step is 45%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.1%. +81: Average load imbalance: 9.6%. +81: The balanceable part of the MD step is 50%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 4.8%. 81: 81: -81: NOTE: 27 % of the run time was spent communicating energies, +81: NOTE: 25 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 189.1 +81: Time: 0.002 0.001 191.5 81: (ns/day) (hour/ns) -81: Performance: 858.061 0.028 +81: Performance: 636.513 0.038 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (16 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (7 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 @@ -166791,18 +166968,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 28 % of the run time was spent communicating energies, +81: NOTE: 24 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 188.5 +81: Time: 0.002 0.001 191.0 81: (ns/day) (hour/ns) -81: Performance: 956.028 0.025 +81: Performance: 717.758 0.033 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (17 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (9 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -166860,18 +167037,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 16 % of the run time was spent communicating energies, +81: NOTE: 25 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.003 0.002 191.2 +81: Time: 0.002 0.001 191.4 81: (ns/day) (hour/ns) -81: Performance: 471.859 0.051 +81: Performance: 703.059 0.034 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (15 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (8 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -166935,14 +167112,14 @@ 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 189.2 +81: Time: 0.003 0.001 193.3 81: (ns/day) (hour/ns) -81: Performance: 878.043 0.027 +81: Performance: 564.907 0.042 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (458 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (8 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -167000,18 +167177,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 28 % of the run time was spent communicating energies, +81: NOTE: 23 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 188.5 +81: Time: 0.002 0.001 192.1 81: (ns/day) (hour/ns) -81: Performance: 832.969 0.029 +81: Performance: 653.605 0.037 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (56 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (9 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -167071,18 +167248,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 28 % of the run time was spent communicating energies, +81: NOTE: 21 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 189.5 +81: Time: 0.002 0.001 192.8 81: (ns/day) (hour/ns) -81: Performance: 968.664 0.025 +81: Performance: 710.952 0.034 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (27 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (8 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -167140,18 +167317,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 28 % of the run time was spent communicating energies, +81: NOTE: 23 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 189.2 +81: Time: 0.002 0.001 191.7 81: (ns/day) (hour/ns) -81: Performance: 883.394 0.027 +81: Performance: 764.800 0.031 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (532 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (8 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -167209,18 +167386,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 23 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 189.6 +81: Time: 0.002 0.001 191.6 81: (ns/day) (hour/ns) -81: Performance: 930.924 0.026 +81: Performance: 763.726 0.031 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (170 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (8 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -167290,18 +167467,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 23 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 189.4 +81: Time: 0.002 0.001 191.8 81: (ns/day) (hour/ns) -81: Performance: 916.020 0.026 +81: Performance: 776.361 0.031 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (32 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (8 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -167359,18 +167536,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 22 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 188.6 +81: Time: 0.002 0.001 192.1 81: (ns/day) (hour/ns) -81: Performance: 916.535 0.026 +81: Performance: 790.090 0.030 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (39 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (8 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -167428,18 +167605,18 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent communicating energies, +81: NOTE: 23 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 189.1 +81: Time: 0.002 0.001 191.8 81: (ns/day) (hour/ns) -81: Performance: 913.711 0.026 +81: Performance: 763.994 0.031 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2022.5-Debian_2022.5_2 (double precision) 81: 81: Reading virtual site types... -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (29 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (8 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -167452,24 +167629,24 @@ 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -81: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (2607 ms total) +81: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (201 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 37 tests from 2 test suites ran. (2615 ms total) +81: [==========] 37 tests from 2 test suites ran. (215 ms total) 81: [ PASSED ] 37 tests. -81/81 Test #81: MdrunVirtualSiteTests .......................... Passed 2.64 sec +81/81 Test #81: MdrunVirtualSiteTests .......................... Passed 0.24 sec 100% tests passed, 0 tests failed out of 81 Label Time Summary: -GTest = 314.49 sec*proc (79 tests) -IntegrationTest = 133.73 sec*proc (23 tests) -MpiTest = 201.02 sec*proc (19 tests) -QuickGpuTest = 27.49 sec*proc (15 tests) -SlowTest = 174.83 sec*proc (13 tests) -UnitTest = 5.93 sec*proc (43 tests) +GTest = 63.42 sec*proc (79 tests) +IntegrationTest = 21.06 sec*proc (23 tests) +MpiTest = 35.28 sec*proc (19 tests) +QuickGpuTest = 4.15 sec*proc (15 tests) +SlowTest = 39.93 sec*proc (13 tests) +UnitTest = 2.43 sec*proc (43 tests) -Total Test time (real) = 315.06 sec +Total Test time (real) = 63.56 sec touch build-basic dh_testdir /usr/bin/make -j12 -C build/mpi @@ -167481,105 +167658,105 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -std=c++17 -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/parser.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -std=c++17 -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/scanner.cpp -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= +/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/bwlzh.c -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake --color= +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/view.cpp.o -MF CMakeFiles/view_objlib.dir/view/view.cpp.o.d -o CMakeFiles/view_objlib.dir/view/view.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/view.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/nonbonded_bench.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/tmpi_malloc.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/atomic.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/lock.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/pthreads.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/coder.c cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/legacymodules.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 2%] Built target thread_mpi cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/dict.c -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/fixpoint.c -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/huffman.c +[ 2%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/matrix.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' [ 2%] Built target view_objlib +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/nrjac.cpp.o -MF CMakeFiles/linearalgebra.dir/nrjac.cpp.o.d -o CMakeFiles/linearalgebra.dir/nrjac.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/nrjac.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/fixpoint.c +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/huffman.c cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/lz77.c cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/merge_sort.c cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/rle.c +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/tng_compress.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/vals16.c [ 2%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/vals16.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 2%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/widemuldiv.c cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/xtc2.c cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/xtc3.c cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/lib/md5.c -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/nrjac.cpp.o -MF CMakeFiles/linearalgebra.dir/nrjac.cpp.o.d -o CMakeFiles/linearalgebra.dir/nrjac.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/nrjac.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/sparsematrix.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 2%] Built target lmfit_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' [ 2%] Built target mdrun_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' @@ -168401,8 +168578,6 @@ cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/xvgr.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -MF CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/centerofmass.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include 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/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -MF CMakeFiles/libgromacs.dir/selection/compiler.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/compiler.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/compiler.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -MF CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/evaluate.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -MF CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/indexutil.cpp In file included from /usr/include/c++/12/vector:64, from /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.h:40, from /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:39: @@ -168416,6 +168591,7 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = float; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -MF CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/evaluate.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = float; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = float; AllocatorType = std::allocator; Enum = StateKineticEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -168425,6 +168601,7 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = float; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -MF CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/indexutil.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = float; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = float; AllocatorType = std::allocator; Enum = StateFepEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31, inlined from 'int do_cpte_nmatrix(XDR*, Enum, int, int, real**, FILE*) [with Enum = StateFepEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:1002:55: @@ -168435,6 +168612,7 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = float; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -MF CMakeFiles/libgromacs.dir/selection/mempool.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/mempool.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = double; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = double; AllocatorType = std::allocator; Enum = StatePullGroupEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -168462,7 +168640,6 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = double; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -MF CMakeFiles/libgromacs.dir/selection/mempool.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/mempool.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = float; _Alloc = gmx::Allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = float; AllocatorType = gmx::Allocator; Enum = StateEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -168499,6 +168676,7 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = int; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -MF CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/nbsearch.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = int; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = int; AllocatorType = std::allocator; Enum = StateFepEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -168508,7 +168686,6 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = int; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -MF CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/nbsearch.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/params.cpp.o -MF CMakeFiles/libgromacs.dir/selection/params.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/params.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/params.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include 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-isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o -MF CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/parsetree.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/parsetree.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include 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/build/reproducible-path/gromacs-2022.5/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o -MF CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/poscalc.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/poscalc.cpp @@ -168545,24 +168722,24 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/box.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include 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CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/gmxcalculatorcpu.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include 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CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include 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api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/topology.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o CMakeFiles/view_objlib.dir/view/view.cpp.o -o ../../bin/gmx_mpi ../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' [ 97%] Built target gmx cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tpr.cpp @@ -168578,12 +168755,12 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake --color= +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake --color= /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -std=c++17 -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/samples/argon-forces-integration.cpp @@ -168611,104 +168788,104 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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src/gromacs/selection/CMakeFiles/scanner.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -std=c++17 -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/parser.cpp -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -std=c++17 -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/scanner.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/errhandler.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake --color= +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -std=c++17 -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/lmfit/lmmin.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -std=c++17 -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/parser.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/errhandler.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/bwlzh.c +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/mdrun.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/atomic.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/eigensolver.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/view.cpp.o -MF CMakeFiles/view_objlib.dir/view/view.cpp.o.d -o CMakeFiles/view_objlib.dir/view/view.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/view.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/atomic.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/mdrun.cpp -/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/bwlzh.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/view.cpp.o -MF CMakeFiles/view_objlib.dir/view/view.cpp.o.d -o CMakeFiles/view_objlib.dir/view/view.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/view.cpp -[ 0%] Built target release-version-info /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -std=c++17 -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/lmfit/lmmin.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/gmx_arpack.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/gmx.cpp +[ 0%] Built target release-version-info +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/lock.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/pthreads.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/matrix.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/nrjac.cpp.o -MF CMakeFiles/linearalgebra.dir/nrjac.cpp.o.d -o CMakeFiles/linearalgebra.dir/nrjac.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/nrjac.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -[ 2%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/bwt.c cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/coder.c +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/gmx_arpack.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/dict.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -[ 2%] Built target view_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +[ 2%] Built target thread_mpi cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/fixpoint.c -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/legacymodules.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/matrix.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/huffman.c +[ 2%] Built target view_objlib cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/lz77.c cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/merge_sort.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/mtf.c +[ 2%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/nrjac.cpp.o -MF CMakeFiles/linearalgebra.dir/nrjac.cpp.o.d -o CMakeFiles/linearalgebra.dir/nrjac.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/nrjac.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/rle.c cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/tng_compress.c cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/vals16.c +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++17 -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/widemuldiv.c cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/xtc2.c cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/xtc3.c cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/lib/md5.c -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/nonbonded_bench.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -std=c++17 -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -[ 2%] Built target gmx_objlib [ 2%] Built target lmfit_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' [ 2%] Built target mdrun_objlib @@ -168772,6 +168949,7 @@ cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/errorcodes.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -MF CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/errorformat.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -MF CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/exceptions.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/fatalerror.cpp In file included from /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/binaryinformation.cpp:74: /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include/buildinfo.h:73: warning: "HWLOC_VERSION" redefined 73 | #define HWLOC_VERSION "2.8.0" @@ -168781,7 +168959,6 @@ /usr/include/aarch64-linux-gnu/hwloc/autogen/config.h:15: note: this is the location of the previous definition 15 | #define HWLOC_VERSION "2.9.0" | -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/fatalerror.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/fileredirector.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/filestream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/filestream.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/futil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/futil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/futil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/futil.cpp @@ -169526,6 +169703,7 @@ cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/trxio.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/warninp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/warninp.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/writeps.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/writeps.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/xdrd.cpp In file included from /usr/include/c++/12/vector:64, from /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.h:40, from /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:39: @@ -169539,7 +169717,6 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = double; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xdrd.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/xdrd.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = double; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = double; AllocatorType = std::allocator; Enum = StatePullCoordEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -169568,6 +169745,8 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = double; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/xvgr.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -MF CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/centerofmass.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = double; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = double; AllocatorType = std::allocator; Enum = StateFepEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31, inlined from 'int do_cpte_nmatrix(XDR*, Enum, int, int, real**, FILE*) [with Enum = StateFepEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:1002:55: @@ -169578,8 +169757,6 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = double; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/xvgr.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -MF CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/centerofmass.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = double; _Alloc = gmx::Allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = double; AllocatorType = gmx::Allocator; Enum = StateEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -169617,7 +169794,6 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = int; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -MF CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/evaluate.cpp In member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = int; _Alloc = std::allocator]', inlined from 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = int; AllocatorType = std::allocator; Enum = StateFepEntry]' at /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: /usr/include/c++/12/bits/stl_vector.h:1011:28: warning: 'this' pointer is null [-Wnonnull] @@ -169627,6 +169803,7 @@ /usr/include/c++/12/bits/vector.tcc:626:5: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::_M_default_append(size_type) [with _Tp = int; _Alloc = std::allocator]' 626 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -MF CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/evaluate.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -MF CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/indexutil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/indexutil.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -MF CMakeFiles/libgromacs.dir/selection/mempool.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/mempool.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/mempool.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -MF CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/nbsearch.cpp @@ -169667,14 +169844,13 @@ cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/box.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/gmxcalculatorcpu.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o CMakeFiles/view_objlib.dir/view/view.cpp.o -o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/molecules.cpp @@ -169683,6 +169859,7 @@ cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/topologyhelpers.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o CMakeFiles/view_objlib.dir/view/view.cpp.o -o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/topology.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' [ 97%] Built target gmx @@ -169706,11 +169883,11 @@ cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -std=c++17 -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/samples/argon-forces-integration.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -std=c++17 -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/samples/argon-forces-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -std=c++17 -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2022.5/build/mpi-dp/lib @@ -169733,75 +169910,75 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2022.5/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake --color= +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -[ 0%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -std=c++17 -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/src/gtest-all.cc +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -std=c++17 -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/src/gtest-all.cc make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -[ 0%] Built target scanner -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= -[ 1%] Built target thread_mpi +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 1%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -[ 1%] Built target lmfit_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 0%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 2%] Built target linearalgebra -[ 4%] Built target tng_io_obj +[ 0%] Built target release-version-info +[ 0%] Built target lmfit_objlib +[ 1%] Built target thread_mpi +[ 1%] Built target mdrun_objlib +[ 2%] Built target tng_io_obj +[ 4%] Built target linearalgebra /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= @@ -169830,22 +170007,22 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' [ 63%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake --color= -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -[ 63%] Built target argon-forces-integration make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 63%] Built target argon-forces-integration [ 63%] Built target methane-water-integration cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.11.0 -o ../../../../lib/libgtest.so.1.11.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" @@ -169906,93 +170083,84 @@ /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 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/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/testutils/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake --color= +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/testutils/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' [ 64%] Built target utility-mpi-test -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/constr.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.7.0.0 ../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/constrtestdata.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 64%] Built target testutils-mpi-test /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake --color= @@ -170000,9 +170168,13 @@ /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/simulatorcomparison.cpp +make[4]: Leaving directory 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/build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/bias.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 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'/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 64%] Built target mdrun_test_infrastructure +[ 64%] Built target nblib_test_infrastructure /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/expanded.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/freeenergyparameters.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/constrtestrunners.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 64%] Built target applied_forces-test +[ 64%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake --color= @@ -170062,11 +170235,12 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/tests/mock_helptopic.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/tests/xvgtest_tests.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 64%] Built target nonbonded-fep-test +[ 64%] Built target mdrun_test_infrastructure /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake --color= @@ -170074,14 +170248,14 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. 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-isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/tests/xvgtest_tests.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 66%] Built target nbnxm-test +[ 64%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake --color= @@ -170089,11 +170263,15 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/tests/haloexchange_mpi.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/leapfrog.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/tests/localatomsetmanager.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 67%] Built target qmmm_applied_forces-test +[ 66%] Built target nbnxm-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake --color= @@ -170101,16 +170279,9 @@ /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/tests/pmebsplinetest.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/biassharing.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/tests/pairs.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/leapfrogtestdata.cpp /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 67%] Built target onlinehelp-test-shared +[ 66%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake --color= @@ -170131,6 +170305,17 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/clfftinitializer.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/tests/biasstate.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/device_availability.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/settle.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/settletestdata.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 67%] Built target domdec-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake --color= @@ -170138,10 +170323,19 @@ /usr/bin/make -f 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c 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-DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/device_stream_manager.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/tests/mockhardwaretopology.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/tests/pmegathertest.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 68%] Built target domdec-test +[ 67%] Built target domdec-mpi-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake --color= @@ -170149,37 +170343,45 @@ /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd 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/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/simulationsignal.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx 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CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 68%] Built target fft-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 68%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake --color= +[ 70%] Built target qmmm_applied_forces-test +/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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"CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 70%] Built target awh-test -/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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/build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/tests/device_management.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/updategroups.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/tests/extents.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/tests/extensions.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/tests/layouts.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 70%] Built target domdec-mpi-test +[ 70%] Built target mdrunutility-test-shared /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake --color= @@ -170187,19 +170389,23 @@ /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 70%] Built target mdrunutility-test-shared +[ 70%] Built target listed_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake --color= @@ -170207,40 +170413,17 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/tests/helpformat.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fft/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/coordinatetransformation.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/tests/position_restraints.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/tests/helpmanager.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 71%] Built target fft-test +[ 71%] Built target hardware-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake --color= -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/tests/layouts.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/abstractoptionstorage.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/tests/device_management.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 72%] Built target onlinehelp-test +[ 72%] Built target awh-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake --color= @@ -170248,8 +170431,13 @@ /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/tests/com.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/tests/helpmanager.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 72%] Built target listed_forces-test +[ 72%] Built target mdspan-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake --color= @@ -170257,14 +170445,25 @@ /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o 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-isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/tests/helpwritercontext.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/device_buffer.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/gammadistribution.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 72%] Built target mdspan-test +[ 72%] Built target ewald-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake --color= @@ -170272,8 +170471,6 @@ /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/tests/manager.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 74%] Built target hardware-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/tables/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tables/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake --color= @@ -170281,38 +170478,22 @@ /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/exponentialmovingaverage.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/typecasts.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/bitmask32.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 74%] Built target restraintpotential-test +[ 74%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/tests/devicetransfers.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/tests/usergpuids.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/tests/mshift.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp 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/build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/normaldistribution.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" 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Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 74%] Built target taskassignment-test +[ 75%] Built target mdlib-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/topology/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake --color= @@ -170348,42 +170519,45 @@ /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make 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/build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests/exclusionblocks.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/filenameoption.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/tests/pbc.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 74%] Built target timing-test +[ 75%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake --color= -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/tests/pmetestcommon.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/tests/pull.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp 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+cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/seed.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 75%] Built target pbcutil-test +[ 75%] Built target timing-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake --color= -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/base.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/bitmask128.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests/idef.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/tabulatednormaldistribution.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 75%] Built target table-test +[ 75%] Built target taskassignment-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/compat/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/compat/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake --color= @@ -170391,59 +170565,50 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/compat/tests/mp11.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/functions.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 77%] Built target pbcutil-test +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/gausstransform.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/bootstrap_loadstore.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/densityfittingforce.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests/mtop.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lmuparser -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 75%] Built target random-test +[ 78%] Built target mdtypes-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests/idef.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/densityfittingforce.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/tests/gmx_mindist.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/invertmatrix.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/tests/wholemoleculetransform.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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/build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c 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78%] Built target compat-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake --color= @@ -170451,14 +170616,21 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/tests/gmx_mindist.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/multidimarray.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/cstringutil.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/defaultinitializationallocator.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/topology/tests/symtab.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/scalar.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/genconf.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/genrestr.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/vectypes.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/uniformintdistribution.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/genrestr.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 77%] Built target ewald-test +[ 78%] Built target gmxana-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake --color= -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/math/tests/optimization.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/random/tests/uniformrealdistribution.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 78%] Built target mdlib-test +[ 78%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake --color= @@ -170496,17 +170677,17 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_floatingpoint_util.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/tests/correlationdataset.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_integer.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 78%] Built target pdb2gmx1-test +[ 78%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake --color= @@ -170514,32 +170695,27 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/datatest.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/repeatingsection.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/tests/expfit.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o 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/build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c 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../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 78%] Built target pdb2gmx2-test +[ 79%] Built target topology-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include 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-std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/builder.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/mock_datamodule.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock 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-fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 79%] Built target topology-test +[ 79%] Built target random-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake --color= @@ -170547,15 +170723,12 @@ /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/energyanalysis/tests/legacyenergy.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/mock_datamodule.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o 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/build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c 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/build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/keyvaluetreetransform.cpp -cd 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_math.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/listoflists.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/topdirs.cpp [ 79%] Built target pdb2gmx3-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' @@ -170564,6 +170737,21 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/tools/tests/dump.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/keyvaluetreetransform.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_memory.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_vector_operations.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': +/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 169 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) + | ^~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/tools/tests/helpwriting.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 79%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake --color= @@ -170571,8 +170759,6 @@ /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/checkpoint.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include 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src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/options/tests/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 81%] Built target energyanalysis-test +[ 81%] Built target analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake --color= @@ -170599,13 +170808,13 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/compressed_x_output.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/confio.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 82%] Built target simd-test +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/helpwriting.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/outputadapters.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/logger.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 82%] Built target gmxpreprocess-test +[ 83%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake --color= @@ -170613,26 +170822,27 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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-ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/tests/selectioncollection.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 82%] Built target analysisdata-test-shared +[ 83%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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/build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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/build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/tngio.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/setbothtime.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 82%] Built target options-test +[ 85%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake --color= @@ -170659,14 +170868,10 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/multiple_time_stepping.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/tests/poscalc.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/trajectory_writing.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/tools/tests/convert-tpr.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/stringutil.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 82%] Built target mdrun-modules-test +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/setstarttime.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake --color= @@ -170674,25 +170879,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/template_mp.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/swapcoords.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/readinp.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 83%] Built target mdrun-output-test +[ 85%] Built target options-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/setatoms.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o 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&& /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/tests/fileioxdrserializer.cpp -/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': -/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_math.cpp:169:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 - 169 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) - | ^~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/setbothtime.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/physicalnodecommunicator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 83%] Built target mdrun-single-rank-algorithms-test +[ 85%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake --color= @@ -170724,23 +170900,13 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/tpitest.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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"CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/settimestep.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 85%] Built target math-test +[ 85%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake --color= @@ -170748,26 +170914,28 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/domain_decomposition.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/simple_mdrun.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/settimestep.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" 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make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake --color= -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/range.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/tests/testmodule.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/minimize.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. 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-I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/swapcoords.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 85%] Built target fileio-test +[ 86%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake --color= @@ -170788,16 +170955,19 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/nonbonded_bench.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/initialconstraints.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/normalmodes.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem 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&& /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_memory.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 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../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/multisimtest.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 85%] Built target coordinateio-test +[ 86%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake --color= @@ -170805,9 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. 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/build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/rerun.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 86%] Built target mdrun-non-integrator-test +[ 86%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/DependInfo.cmake --color= @@ -170830,16 +171008,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/mimic.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd_vector_operations.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 86%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/DependInfo.cmake --color= @@ -170847,34 +171015,36 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions_constraints.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 86%] Built target mdrun-multisim-replex-test +[ 86%] Built target selection-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend -[ 86%] Built target mdrun-multisim-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake --color= -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions_constraints.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/freeenergy.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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/build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 86%] Built target mdrun-multisim-replex-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 86%] Built target mdrun-mpi-test +[ 86%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake --color= @@ -170882,31 +171052,26 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd4.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 87%] Built target mdrun-test -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake --color= -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem 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-c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem 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CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd4_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem 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CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/constantacceleration.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem 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CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/periodicactions_basic.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/mdrun/tests/simple_mdrun.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 87%] Built target mdrun-mpi-coordination-coupling-test +[ 87%] Built target mdrun-fep-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E 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-I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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-I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/simd/tests/simd4_vector_operations.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 89%] Built target mdrun-fep-test +[ 89%] Built target mdrun-mpi-coordination-constraints-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake --color= @@ -170930,7 +171090,9 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/box.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/template_mp.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/textreader.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' @@ -170942,6 +171104,17 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/textwriter.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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/build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 91%] Built target mdrun-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake --color= @@ -170949,17 +171122,33 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-mpi-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +In file included from /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include/gtest/gtest.h:60, + from /build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp:43: +/build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp: In member function 'virtual void nblib::test::TprReaderTest_Spc2Reads_Test::TestBody()': +/build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp:91:48: warning: ignoring return value of 'std::vector<_Tp, _Alloc>::size_type std::vector<_Tp, _Alloc>::size() const [with _Tp = gmx::BasicVector; _Alloc = std::allocator >; size_type = long unsigned int]', declared with attribute 'nodiscard' [-Wunused-result] + 91 | EXPECT_NO_THROW(tprReader.coordinates_.size()); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~ +In file included from /usr/include/c++/12/vector:64, + from /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include/gtest/gtest.h:58: +/usr/include/c++/12/bits/stl_vector.h:987:7: note: declared here + 987 | size() const _GLIBCXX_NOEXCEPT + | ^~~~ +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 91%] Built target mdrun-vsites-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/utility/tests/typetraits.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/bondtypes.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 91%] Built target mdrun-mpi-coordination-constraints-test +[ 91%] Built target mdrun-simulator-comparison-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/util/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake --color= @@ -170967,29 +171156,15 @@ /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/util/tests/setup.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/tests/toputils.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/interactions.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/particletype.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 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+/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-mpi-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 -In file included from /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include/gtest/gtest.h:60, - from /build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp:43: -/build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp: In member function 'virtual void nblib::test::TprReaderTest_Spc2Reads_Test::TestBody()': -/build/reproducible-path/gromacs-2022.5/api/nblib/tests/tpr.cpp:91:48: warning: ignoring return value of 'std::vector<_Tp, _Alloc>::size_type std::vector<_Tp, _Alloc>::size() const [with _Tp = gmx::BasicVector; _Alloc = std::allocator >; size_type = long unsigned int]', declared with attribute 'nodiscard' [-Wunused-result] - 91 | EXPECT_NO_THROW(tprReader.coordinates_.size()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~ -In file included from /usr/include/c++/12/vector:64, - from /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include/gtest/gtest.h:58: -/usr/include/c++/12/bits/stl_vector.h:987:7: note: declared here - 987 | size() const _GLIBCXX_NOEXCEPT - | ^~~~ +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-mpi-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 91%] Built target mdrun-simulator-comparison-test +[ 91%] Built target mdrun-mpi-coordination-basic-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake --color= @@ -170997,10 +171172,11 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 91%] Built target selection-test +[ 91%] Built target mdrun-mpi-coordination-coupling-test +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF 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-I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp 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-I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/util/tests/traits.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/particletype.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/pbcholder.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/nbkernelsystem.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 91%] Built target nblib-integrator-test +[ 91%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake --color= @@ -171020,8 +171203,15 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/molecules.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 93%] Built target simd-test +[ 91%] Built target mdrun-pull-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake --color= @@ -171029,91 +171219,80 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/tests/analysisdata.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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&& /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem 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-DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem 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src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend -cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o 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-isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/molecules.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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'/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 93%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem 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/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 ../../../../lib/libgmock.so.1.11.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser 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Built target nblib-util-test +[ 91%] Built target nblib-util-test cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/listedtesthelpers.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/tests/nbnxmsetup.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 91%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2022.5/api/nblib/listed_forces/tests/kernels.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/angle.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 93%] Built target mdrun-pull-test +[ 93%] Built target utility-test cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.cpp cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 93%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external 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-isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/tests/pargs.cpp In file included from /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/unionfind.cpp:43: In member function 'std::vector gmx::UnionFinder::allSizes()', inlined from 'virtual void {anonymous}::UnionFinderTest_WorksEmpty_Test::TestBody()' at /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/unionfind.cpp:60:5: @@ -171123,20 +171302,22 @@ /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/modules/unionfind.h:118:27: note: within this loop 118 | for (int i = 0; i < count; ++i) | ~~^~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 97%] Built target commandline-test cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 95%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/api -I/build/reproducible-path/gromacs-2022.5/src/testutils/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++17 -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/testutils/unittest_main.cpp +[ 97%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 97%] Built target trajectoryanalysis-test -cd /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 +[ 98%] Built target trajectoryanalysis-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 98%] Built target commandline-test +[ 98%] Built target nblib-listed-forces-test cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.11.0 ../../../lib/libgtest.so.1.11.0 ../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' @@ -171150,10 +171331,6 @@ make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' [100%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.11.0 ../../../../lib/libgtest.so.1.11.0 ../../../../lib/libgromacs_mpi.so.7.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/12/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[100%] Built target nblib-listed-forces-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/CMakeFiles/tests.dir/DependInfo.cmake --color= @@ -171206,8 +171383,8 @@ 1: [ RUN ] NBlibTest.EndToEndListedComparison 1: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 1: [ RUN ] NBlibTest.shiftForcesAreCorrect -1: [ OK ] NBlibTest.shiftForcesAreCorrect (19 ms) -1: [----------] 8 tests from NBlibTest (21 ms total) +1: [ OK ] NBlibTest.shiftForcesAreCorrect (12 ms) +1: [----------] 8 tests from NBlibTest (13 ms total) 1: 1: [----------] 1 test from Kernels 1: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -171221,24 +171398,24 @@ 1: 1: [----------] 7 tests from ThreeCenter 1: [ RUN ] ThreeCenter.ListedForcesG96AngleTest -1: [ OK ] ThreeCenter.ListedForcesG96AngleTest (5 ms) +1: [ OK ] ThreeCenter.ListedForcesG96AngleTest (0 ms) 1: [ RUN ] ThreeCenter.ListedForcesHarmonicAngleTest -1: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (3 ms) +1: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (0 ms) 1: [ RUN ] ThreeCenter.ListedForcesLinearAngleTest -1: [ OK ] ThreeCenter.ListedForcesLinearAngleTest (3 ms) +1: [ OK ] ThreeCenter.ListedForcesLinearAngleTest (0 ms) 1: [ RUN ] ThreeCenter.ListedForcesCrossBondBondTest -1: [ OK ] ThreeCenter.ListedForcesCrossBondBondTest (4 ms) +1: [ OK ] ThreeCenter.ListedForcesCrossBondBondTest (0 ms) 1: [ RUN ] ThreeCenter.ListedForcesCrossBondAngleTest 1: [ OK ] ThreeCenter.ListedForcesCrossBondAngleTest (0 ms) 1: [ RUN ] ThreeCenter.ListedForcesQuarticAngleTest -1: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (3 ms) +1: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 1: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest -1: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (3 ms) -1: [----------] 7 tests from ThreeCenter (25 ms total) +1: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) +1: [----------] 7 tests from ThreeCenter (0 ms total) 1: 1: [----------] 5 tests from TwoCenter 1: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest -1: [ OK ] TwoCenter.ListedForcesHarmonicBondTest (3 ms) +1: [ OK ] TwoCenter.ListedForcesHarmonicBondTest (0 ms) 1: [ RUN ] TwoCenter.ListedForcesG96BondTest 1: [ OK ] TwoCenter.ListedForcesG96BondTest (0 ms) 1: [ RUN ] TwoCenter.ListedForcesCubicBondTest @@ -171247,25 +171424,25 @@ 1: [ OK ] TwoCenter.ListedForcesMorseBondTest (0 ms) 1: [ RUN ] TwoCenter.ListedForcesFeneBondTest 1: [ OK ] TwoCenter.ListedForcesFeneBondTest (0 ms) -1: [----------] 5 tests from TwoCenter (4 ms total) +1: [----------] 5 tests from TwoCenter (0 ms total) 1: 1: [----------] 5 tests from ListedExampleData 1: [ RUN ] ListedExampleData.ComputeHarmonicBondForces 1: [ OK ] ListedExampleData.ComputeHarmonicBondForces (0 ms) 1: [ RUN ] ListedExampleData.ComputeHarmonicBondEnergies -1: [ OK ] ListedExampleData.ComputeHarmonicBondEnergies (3 ms) +1: [ OK ] ListedExampleData.ComputeHarmonicBondEnergies (0 ms) 1: [ RUN ] ListedExampleData.ComputeHarmonicAngleForces -1: [ OK ] ListedExampleData.ComputeHarmonicAngleForces (3 ms) +1: [ OK ] ListedExampleData.ComputeHarmonicAngleForces (0 ms) 1: [ RUN ] ListedExampleData.CanReduceForces -1: [ OK ] ListedExampleData.CanReduceForces (7 ms) +1: [ OK ] ListedExampleData.CanReduceForces (0 ms) 1: [ RUN ] ListedExampleData.CanReduceEnergies 1: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) -1: [----------] 5 tests from ListedExampleData (15 ms total) +1: [----------] 5 tests from ListedExampleData (0 ms total) 1: 1: [----------] 1 test from LinearChainDataFixture 1: [ RUN ] LinearChainDataFixture.Multithreading -1: [ OK ] LinearChainDataFixture.Multithreading (27 ms) -1: [----------] 1 test from LinearChainDataFixture (27 ms total) +1: [ OK ] LinearChainDataFixture.Multithreading (7 ms) +1: [----------] 1 test from LinearChainDataFixture (7 ms total) 1: 1: [----------] 2 tests from ListedShims 1: [ RUN ] ListedShims.ParameterConversion @@ -171345,9 +171522,9 @@ 1: [----------] 1 test from ListedTransformations (0 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 44 tests from 22 test suites ran. (95 ms total) +1: [==========] 44 tests from 22 test suites ran. (22 ms total) 1: [ PASSED ] 44 tests. - 1/81 Test #1: NbLibListedForcesTests ......................... Passed 3.63 sec + 1/81 Test #1: NbLibListedForcesTests ......................... Passed 0.16 sec test 2 Start 2: NbLibSamplesTestArgon @@ -171358,7 +171535,7 @@ 2: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 2: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 2: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 2/81 Test #2: NbLibSamplesTestArgon .......................... Passed 0.03 sec + 2/81 Test #2: NbLibSamplesTestArgon .......................... Passed 0.01 sec test 3 Start 3: NbLibSamplesTestMethaneWater @@ -171367,7 +171544,7 @@ 3: Test timeout computed to be: 1500 3: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 3: final position of particle 9: x 77.358398 y 5.324894 z -80.600098 - 3/81 Test #3: NbLibSamplesTestMethaneWater ................... Passed 0.08 sec + 3/81 Test #3: NbLibSamplesTestMethaneWater ................... Passed 0.02 sec test 4 Start 4: NbLibUtilTests @@ -171420,7 +171597,7 @@ 4: [----------] Global test environment tear-down 4: [==========] 16 tests from 2 test suites ran. (0 ms total) 4: [ PASSED ] 16 tests. - 4/81 Test #4: NbLibUtilTests ................................. Passed 0.35 sec + 4/81 Test #4: NbLibUtilTests ................................. Passed 0.12 sec test 5 Start 5: NbLibSetupTests @@ -171555,7 +171732,7 @@ 5: [----------] Global test environment tear-down 5: [==========] 56 tests from 3 test suites ran. (1 ms total) 5: [ PASSED ] 56 tests. - 5/81 Test #5: NbLibSetupTests ................................ Passed 0.26 sec + 5/81 Test #5: NbLibSetupTests ................................ Passed 0.14 sec test 6 Start 6: NbLibTprTests @@ -171598,7 +171775,7 @@ 6: Note that mdrun will redetermine rlist based on the actual pair-list setup 6: 6: This run will generate roughly 0 Mb of data -6: [ OK ] TprReaderTest.SimDBTprIsCreated (48 ms) +6: [ OK ] TprReaderTest.SimDBTprIsCreated (17 ms) 6: [ RUN ] TprReaderTest.Spc2Reads 6: 6: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -171641,7 +171818,7 @@ 6: Note that mdrun will redetermine rlist based on the actual pair-list setup 6: 6: This run will generate roughly 0 Mb of data -6: [ OK ] TprReaderTest.Spc2Reads (28 ms) +6: [ OK ] TprReaderTest.Spc2Reads (7 ms) 6: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 6: 6: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -171675,7 +171852,7 @@ 6: Note that mdrun will redetermine rlist based on the actual pair-list setup 6: 6: This run will generate roughly 0 Mb of data -6: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (19 ms) +6: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms) 6: [ RUN ] TprReaderTest.FCfromTprDataWorks 6: 6: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -171709,13 +171886,13 @@ 6: Note that mdrun will redetermine rlist based on the actual pair-list setup 6: 6: This run will generate roughly 0 Mb of data -6: [ OK ] TprReaderTest.FCfromTprDataWorks (16 ms) -6: [----------] 4 tests from TprReaderTest (113 ms total) +6: [ OK ] TprReaderTest.FCfromTprDataWorks (9 ms) +6: [----------] 4 tests from TprReaderTest (42 ms total) 6: 6: [----------] Global test environment tear-down -6: [==========] 4 tests from 1 test suite ran. (116 ms total) +6: [==========] 4 tests from 1 test suite ran. (46 ms total) 6: [ PASSED ] 4 tests. - 6/81 Test #6: NbLibTprTests .................................. Passed 0.47 sec + 6/81 Test #6: NbLibTprTests .................................. Passed 0.18 sec test 7 Start 7: NbLibIntegrationTests @@ -171728,13 +171905,13 @@ 7: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute 7: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) 7: [ RUN ] NBlibTest.ArgonVirialsAreCorrect -7: [ OK ] NBlibTest.ArgonVirialsAreCorrect (7 ms) +7: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 7: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect -7: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (3 ms) +7: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 7: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect -7: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (3 ms) +7: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) 7: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect -7: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (3 ms) +7: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) 7: [ RUN ] NBlibTest.ExpectedNumberOfForces 7: [ OK ] NBlibTest.ExpectedNumberOfForces (0 ms) 7: [ RUN ] NBlibTest.CanIntegrateSystem @@ -171744,7 +171921,7 @@ 7: [ RUN ] NBlibTest.ArgonOplsaForcesAreCorrect 7: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (0 ms) 7: [ RUN ] NBlibTest.ArgonGromos43A1ForcesAreCorrect -7: [ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (6 ms) +7: [ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (0 ms) 7: [ RUN ] NBlibTest.CanConstructSimulationState 7: [ OK ] NBlibTest.CanConstructSimulationState (0 ms) 7: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateNAN @@ -171765,12 +171942,12 @@ 7: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 7: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 7: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -7: [----------] 20 tests from NBlibTest (28 ms total) +7: [----------] 20 tests from NBlibTest (3 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 20 tests from 1 test suite ran. (28 ms total) +7: [==========] 20 tests from 1 test suite ran. (3 ms total) 7: [ PASSED ] 20 tests. - 7/81 Test #7: NbLibIntegrationTests .......................... Passed 0.31 sec + 7/81 Test #7: NbLibIntegrationTests .......................... Passed 0.13 sec test 8 Start 8: NbLibIntegratorTests @@ -171787,7 +171964,7 @@ 8: [----------] Global test environment tear-down 8: [==========] 1 test from 1 test suite ran. (0 ms total) 8: [ PASSED ] 1 test. - 8/81 Test #8: NbLibIntegratorTests ........................... Passed 0.33 sec + 8/81 Test #8: NbLibIntegratorTests ........................... Passed 0.13 sec test 9 Start 9: TestUtilsUnitTests @@ -171932,7 +172109,7 @@ 9: [----------] Global test environment tear-down 9: [==========] 59 tests from 5 test suites ran. (4 ms total) 9: [ PASSED ] 59 tests. - 9/81 Test #9: TestUtilsUnitTests ............................. Passed 0.28 sec + 9/81 Test #9: TestUtilsUnitTests ............................. Passed 0.13 sec test 10 Start 10: TestUtilsMpiUnitTests @@ -171943,13 +172120,13 @@ 10: [----------] Global test environment set-up. 10: [----------] 1 test from MpiSelfTest 10: [ RUN ] MpiSelfTest.Runs -10: [ OK ] MpiSelfTest.Runs (11 ms) -10: [----------] 1 test from MpiSelfTest (15 ms total) +10: [ OK ] MpiSelfTest.Runs (0 ms) +10: [----------] 1 test from MpiSelfTest (0 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 1 test from 1 test suite ran. (15 ms total) +10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/81 Test #10: TestUtilsMpiUnitTests .......................... Passed 0.59 sec +10/81 Test #10: TestUtilsMpiUnitTests .......................... Passed 0.14 sec test 11 Start 11: UtilityUnitTests @@ -172538,29 +172715,29 @@ 11: 11: [----------] 4 tests from KeyValueTreeSerializerTest 11: [ RUN ] KeyValueTreeSerializerTest.EmptyTree -11: [ OK ] KeyValueTreeSerializerTest.EmptyTree (2 ms) +11: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) 11: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 11: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 11: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays -11: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (2 ms) +11: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 11: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 11: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) -11: [----------] 4 tests from KeyValueTreeSerializerTest (4 ms total) +11: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) 11: 11: [----------] 6 tests from TreeValueTransformTest 11: [ RUN ] TreeValueTransformTest.SimpleTransforms 11: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 11: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive -11: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (2 ms) +11: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 11: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject -11: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (1 ms) +11: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 11: [ RUN ] TreeValueTransformTest.ObjectFromString 11: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 11: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings 11: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 11: [ RUN ] TreeValueTransformTest.ScopedTransformRules 11: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) -11: [----------] 6 tests from TreeValueTransformTest (4 ms total) +11: [----------] 6 tests from TreeValueTransformTest (0 ms total) 11: 11: [----------] 1 test from TreeValueTransformErrorTest 11: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -172594,16 +172771,16 @@ 11: [ RUN ] LoggerTest.LogsToStream 11: [ OK ] LoggerTest.LogsToStream (0 ms) 11: [ RUN ] LoggerTest.LogsToFile -11: [ OK ] LoggerTest.LogsToFile (2 ms) +11: [ OK ] LoggerTest.LogsToFile (0 ms) 11: [ RUN ] LoggerTest.LevelFilteringWorks -11: [ OK ] LoggerTest.LevelFilteringWorks (2 ms) +11: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 11: [ RUN ] LoggerTest.LogsToMultipleStreams -11: [ OK ] LoggerTest.LogsToMultipleStreams (1 ms) +11: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 11: [ RUN ] LoggerTest.LogsToMultipleFiles -11: [ OK ] LoggerTest.LogsToMultipleFiles (2 ms) +11: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 11: [ RUN ] LoggerTest.LogsToStreamAndFile -11: [ OK ] LoggerTest.LogsToStreamAndFile (2 ms) -11: [----------] 7 tests from LoggerTest (11 ms total) +11: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) +11: [----------] 7 tests from LoggerTest (0 ms total) 11: 11: [----------] 4 tests from MDModulesNotifierTest 11: [ RUN ] MDModulesNotifierTest.AddConsumer @@ -172758,20 +172935,20 @@ 11: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 11: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 11: [ RUN ] TextLineWrapperTest.WrapsCorrectly -11: [ OK ] TextLineWrapperTest.WrapsCorrectly (2 ms) +11: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) 11: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks -11: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (2 ms) +11: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 11: [ RUN ] TextLineWrapperTest.HandlesIndent -11: [ OK ] TextLineWrapperTest.HandlesIndent (2 ms) +11: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) 11: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines -11: [ OK ] TextLineWrapperTest.HandlesIndentWithEmptyLines (2 ms) +11: [ OK ] TextLineWrapperTest.HandlesIndentWithEmptyLines (0 ms) 11: [ RUN ] TextLineWrapperTest.HandlesHangingIndent -11: [ OK ] TextLineWrapperTest.HandlesHangingIndent (2 ms) +11: [ OK ] TextLineWrapperTest.HandlesHangingIndent (0 ms) 11: [ RUN ] TextLineWrapperTest.HandlesContinuationCharacter 11: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 11: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace -11: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (2 ms) -11: [----------] 10 tests from TextLineWrapperTest (13 ms total) +11: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) +11: [----------] 10 tests from TextLineWrapperTest (0 ms total) 11: 11: [----------] 3 tests from TemplateMPTest 11: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnum @@ -172784,18 +172961,18 @@ 11: 11: [----------] 6 tests from TextWriterTest 11: [ RUN ] TextWriterTest.WritesLines -11: [ OK ] TextWriterTest.WritesLines (2 ms) +11: [ OK ] TextWriterTest.WritesLines (0 ms) 11: [ RUN ] TextWriterTest.WritesLinesInParts -11: [ OK ] TextWriterTest.WritesLinesInParts (2 ms) +11: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 11: [ RUN ] TextWriterTest.WritesWrappedLines -11: [ OK ] TextWriterTest.WritesWrappedLines (1 ms) +11: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) 11: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper -11: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (1 ms) +11: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 11: [ RUN ] TextWriterTest.TracksNewlines 11: [ OK ] TextWriterTest.TracksNewlines (0 ms) 11: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 11: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) -11: [----------] 6 tests from TextWriterTest (8 ms total) +11: [----------] 6 tests from TextWriterTest (0 ms total) 11: 11: [----------] 1 test from TypeTraitsTest 11: [ RUN ] TypeTraitsTest.IsIntegralConstant @@ -172873,28 +173050,28 @@ 11: 11: [----------] 11 tests from WithInputPaths/PathSearchTest 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 -11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 (1 ms) +11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 -11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 (2 ms) +11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 -11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 (2 ms) +11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 -11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 (2 ms) +11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 -11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 (1 ms) +11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 -11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 (1 ms) +11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 11: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 -11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (1 ms) -11: [----------] 11 tests from WithInputPaths/PathSearchTest (15 ms total) +11: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) +11: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) 11: 11: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 11: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -172914,12 +173091,12 @@ 11: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 386 tests from 61 test suites ran. (59 ms total) +11: [==========] 386 tests from 61 test suites ran. (4 ms total) 11: [ PASSED ] 386 tests. 11: 11: YOU HAVE 1 DISABLED TEST 11: -11/81 Test #11: UtilityUnitTests ............................... Passed 0.34 sec +11/81 Test #11: UtilityUnitTests ............................... Passed 0.15 sec test 12 Start 12: UtilityMpiUnitTests @@ -172930,15 +173107,15 @@ 12: [----------] Global test environment set-up. 12: [----------] 2 tests from PhysicalNodeCommunicatorTest 12: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -12: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (39 ms) +12: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 12: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 12: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -12: [----------] 2 tests from PhysicalNodeCommunicatorTest (51 ms total) +12: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 2 tests from 1 test suite ran. (52 ms total) +12: [==========] 2 tests from 1 test suite ran. (0 ms total) 12: [ PASSED ] 2 tests. -12/81 Test #12: UtilityMpiUnitTests ............................ Passed 0.40 sec +12/81 Test #12: UtilityMpiUnitTests ............................ Passed 0.17 sec test 13 Start 13: GmxlibTests @@ -172949,9 +173126,9 @@ 13: [----------] Global test environment set-up. 13: [----------] 72 tests from NBInteraction/NonbondedFepTest 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (5 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (1 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 @@ -172975,7 +173152,7 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/12 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/13 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (1 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/14 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 @@ -172983,41 +173160,41 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/16 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/17 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (1 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/18 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/19 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/19 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/20 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/20 (4 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/20 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/21 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (7 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/22 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/23 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/23 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/24 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (7 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (2 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/25 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (4 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/27 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (4 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/28 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/28 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/28 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/29 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/29 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/29 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/30 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/30 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/30 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/31 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/31 (4 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/31 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/32 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/32 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/32 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/33 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/33 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/33 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/34 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/34 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/34 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/35 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/35 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/36 @@ -173027,77 +173204,77 @@ 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (7 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/41 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/41 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/41 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/42 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/42 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/42 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/43 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/43 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/43 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/44 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/44 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/44 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/45 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/45 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/45 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/46 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/46 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/46 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/47 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/48 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/49 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/50 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/50 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/50 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/51 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/51 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/51 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/52 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/52 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/53 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/54 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/54 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/54 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/55 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/55 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/55 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/56 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/57 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/58 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/58 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/58 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/59 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/60 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/61 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/62 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/62 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/62 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/63 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/63 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/63 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/64 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/64 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/64 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/65 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/65 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/65 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/66 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/66 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/66 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/67 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/68 -13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (3 ms) +13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/69 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/70 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 13: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 13: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -13: [----------] 72 tests from NBInteraction/NonbondedFepTest (188 ms total) +13: [----------] 72 tests from NBInteraction/NonbondedFepTest (7 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 72 tests from 1 test suite ran. (188 ms total) +13: [==========] 72 tests from 1 test suite ran. (7 ms total) 13: [ PASSED ] 72 tests. -13/81 Test #13: GmxlibTests .................................... Passed 0.44 sec +13/81 Test #13: GmxlibTests .................................... Passed 0.14 sec test 14 Start 14: MdlibUnitTest @@ -173115,23 +173292,23 @@ 14: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox 14: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew -14: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (6 ms) +14: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX -14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (3 ms) +14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (0 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY 14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY (0 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ -14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (3 ms) +14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 14: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ -14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (3 ms) -14: [----------] 6 tests from CalcvirTest (18 ms total) +14: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) +14: [----------] 6 tests from CalcvirTest (0 ms total) 14: 14: [----------] 2 tests from PrEbinTest 14: [ RUN ] PrEbinTest.HandlesAverages -14: [ OK ] PrEbinTest.HandlesAverages (4 ms) +14: [ OK ] PrEbinTest.HandlesAverages (0 ms) 14: [ RUN ] PrEbinTest.HandlesEmptyAverages 14: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -14: [----------] 2 tests from PrEbinTest (4 ms total) +14: [----------] 2 tests from PrEbinTest (0 ms total) 14: 14: [----------] 3 tests from EnergyDriftTracker 14: [ RUN ] EnergyDriftTracker.emptyWorks @@ -173206,8 +173383,8 @@ 14: 14: [----------] 1 test from UpdateGroupsCog 14: [ RUN ] UpdateGroupsCog.ComputesCogs -14: [ OK ] UpdateGroupsCog.ComputesCogs (7 ms) -14: [----------] 1 test from UpdateGroupsCog (7 ms total) +14: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) +14: [----------] 1 test from UpdateGroupsCog (0 ms total) 14: 14: [----------] 2 tests from WholeMoleculeTransform 14: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole @@ -173218,17 +173395,17 @@ 14: 14: [----------] 14 tests from WithParameters/ConstraintsTest 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (7 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (3 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 (3 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 @@ -173238,49 +173415,49 @@ 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (3 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (115 ms) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) 14: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (110 ms) -14: [----------] 14 tests from WithParameters/ConstraintsTest (246 ms total) +14: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) +14: [----------] 14 tests from WithParameters/ConstraintsTest (13 ms total) 14: 14: [----------] 11 tests from WithParameters/EnergyOutputTest 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 14: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (17 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 14: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (7 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 14: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (16 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 14: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 14: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -14: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (126 ms) +14: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 14: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (21 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 14: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (11 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 14: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (15 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 14: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (19 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 14: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (19 ms) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) 14: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 14: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (19 ms) -14: [----------] 11 tests from WithParameters/EnergyOutputTest (277 ms total) +14: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) +14: [----------] 11 tests from WithParameters/EnergyOutputTest (18 ms total) 14: 14: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 14: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -173421,66 +173598,66 @@ 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (5 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (24 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (77 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (1 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (28 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (19 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (11 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (31 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (27 ms) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 14: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (27 ms) -14: [----------] 16 tests from WithParameters/LeapFrogTest (259 ms total) +14: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) +14: [----------] 16 tests from WithParameters/LeapFrogTest (15 ms total) 14: 14: [----------] 13 tests from WithParameters/SettleTest 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (3 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (3 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (3 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (7 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (12 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (7 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (8 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (7 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (4 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (12 ms) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 14: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (7 ms) -14: [----------] 13 tests from WithParameters/SettleTest (79 ms total) +14: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) +14: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 155 tests from 17 test suites ran. (895 ms total) +14: [==========] 155 tests from 17 test suites ran. (56 ms total) 14: [ PASSED ] 155 tests. -14/81 Test #14: MdlibUnitTest .................................. Passed 1.24 sec +14/81 Test #14: MdlibUnitTest .................................. Passed 0.21 sec test 15 Start 15: AwhTest @@ -173515,22 +173692,22 @@ 15: 15: [----------] 8 tests from WithParameters/BiasTest 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/0 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (1 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/1 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (3 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/2 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/2 (7 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/2 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/3 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/3 (7 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/3 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/4 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/4 (7 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/4 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/5 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/5 (3 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/5 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/6 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (3 ms) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (0 ms) 15: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/7 -15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/7 (3 ms) -15: [----------] 8 tests from WithParameters/BiasTest (41 ms total) +15: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/7 (0 ms) +15: [----------] 8 tests from WithParameters/BiasTest (1 ms total) 15: 15: [----------] 2 tests from WithParameters/BiasStateTest 15: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -173541,19 +173718,19 @@ 15: 15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (30 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (31 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (31 ms) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (2 ms) 15: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (15 ms) -15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (110 ms total) +15: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) +15: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (13 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 20 tests from 7 test suites ran. (154 ms total) +15: [==========] 20 tests from 7 test suites ran. (18 ms total) 15: [ PASSED ] 20 tests. -15/81 Test #15: AwhTest ........................................ Passed 0.38 sec +15/81 Test #15: AwhTest ........................................ Passed 0.15 sec test 16 Start 16: DensityFittingAppliedForcesUnitTest @@ -173613,7 +173790,7 @@ 16: [----------] Global test environment tear-down 16: [==========] 18 tests from 4 test suites ran. (1 ms total) 16: [ PASSED ] 18 tests. -16/81 Test #16: DensityFittingAppliedForcesUnitTest ............ Passed 0.45 sec +16/81 Test #16: DensityFittingAppliedForcesUnitTest ............ Passed 0.13 sec test 17 Start 17: QMMMAppliedForcesUnitTest @@ -173657,7 +173834,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -17: Setting the LD random seed to -856875 +17: Setting the LD random seed to 1978645719 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -173668,7 +173845,7 @@ 17: There are: 4 Water residues 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (6 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (2 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -173692,7 +173869,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -17: Setting the LD random seed to -1049345 +17: Setting the LD random seed to -109053731 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -173727,7 +173904,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -17: Setting the LD random seed to -1679255811 +17: Setting the LD random seed to -1348897793 17: 17: Generated 10 of the 10 non-bonded parameter combinations 17: @@ -173762,7 +173939,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -17: Setting the LD random seed to 805173175 +17: Setting the LD random seed to -184720129 17: 17: Generated 2145 of the 2145 non-bonded parameter combinations 17: @@ -173782,7 +173959,7 @@ 17: Note that mdrun will redetermine rlist based on the actual pair-list setup 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (28 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (6 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -173817,7 +173994,7 @@ 17: There were 5 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -17: Setting the LD random seed to -273686533 +17: Setting the LD random seed to 1069444971 17: 17: Generated 2145 of the 2145 non-bonded parameter combinations 17: @@ -173839,7 +174016,7 @@ 17: Note that mdrun will redetermine rlist based on the actual pair-list setup 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (11 ms) +17: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (6 ms) 17: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 17: 17: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -173862,7 +174039,7 @@ 17: There were 3 notes 17: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 17: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -17: Setting the LD random seed to 2104293351 +17: Setting the LD random seed to -1097485097 17: 17: Generated 3 of the 6 non-bonded parameter combinations 17: @@ -173874,8 +174051,8 @@ 17: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 17: 17: This run will generate roughly 0 Mb of data -17: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (4 ms) -17: [----------] 7 tests from QMMMTopologyPreprocessorTest (56 ms total) +17: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms) +17: [----------] 7 tests from QMMMTopologyPreprocessorTest (23 ms total) 17: 17: [----------] 9 tests from QMMMOptionsTest 17: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -173896,7 +174073,7 @@ 17: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 17: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 17: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -17: [----------] 9 tests from QMMMOptionsTest (1 ms total) +17: [----------] 9 tests from QMMMOptionsTest (0 ms total) 17: 17: [----------] 1 test from QMMMForceProviderTest 17: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -173909,9 +174086,9 @@ 17: [----------] 1 test from QMMMTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 21 tests from 5 test suites ran. (58 ms total) +17: [==========] 21 tests from 5 test suites ran. (24 ms total) 17: [ PASSED ] 21 tests. -17/81 Test #17: QMMMAppliedForcesUnitTest ...................... Passed 0.20 sec +17/81 Test #17: QMMMAppliedForcesUnitTest ...................... Passed 0.15 sec test 18 Start 18: AppliedForcesUnitTest @@ -173932,7 +174109,7 @@ 18: [----------] Global test environment tear-down 18: [==========] 3 tests from 1 test suite ran. (0 ms total) 18: [ PASSED ] 3 tests. -18/81 Test #18: AppliedForcesUnitTest .......................... Passed 0.13 sec +18/81 Test #18: AppliedForcesUnitTest .......................... Passed 0.14 sec test 19 Start 19: ListedForcesTest @@ -173990,7 +174167,7 @@ 19: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 19: [ RUN ] Bond/ListedForcesTest.Ifunc/23 19: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -19: [----------] 24 tests from Bond/ListedForcesTest (5 ms total) +19: [----------] 24 tests from Bond/ListedForcesTest (2 ms total) 19: 19: [----------] 33 tests from Angle/ListedForcesTest 19: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -174059,7 +174236,7 @@ 19: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 19: [ RUN ] Angle/ListedForcesTest.Ifunc/32 19: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -19: [----------] 33 tests from Angle/ListedForcesTest (4 ms total) +19: [----------] 33 tests from Angle/ListedForcesTest (2 ms total) 19: 19: [----------] 18 tests from Dihedral/ListedForcesTest 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -174098,7 +174275,7 @@ 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 19: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 19: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -19: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total) +19: [----------] 18 tests from Dihedral/ListedForcesTest (1 ms total) 19: 19: [----------] 12 tests from Polarize/ListedForcesTest 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -174125,7 +174302,7 @@ 19: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 19: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 19: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -19: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) +19: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total) 19: 19: [----------] 18 tests from Restraints/ListedForcesTest 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -174164,7 +174341,7 @@ 19: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 19: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 19: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -19: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) +19: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total) 19: 19: [----------] 3 tests from BondZeroLength/ListedForcesTest 19: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -174209,7 +174386,7 @@ 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 19: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 19: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -19: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) +19: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) 19: 19: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 19: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -174233,9 +174410,9 @@ 19: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 132 tests from 9 test suites ran. (20 ms total) +19: [==========] 132 tests from 9 test suites ran. (10 ms total) 19: [ PASSED ] 132 tests. -19/81 Test #19: ListedForcesTest ............................... Passed 0.19 sec +19/81 Test #19: ListedForcesTest ............................... Passed 0.16 sec test 20 Start 20: NbnxmTests @@ -174286,7 +174463,7 @@ 20: [----------] Global test environment tear-down 20: [==========] 18 tests from 1 test suite ran. (0 ms total) 20: [ PASSED ] 18 tests. -20/81 Test #20: NbnxmTests ..................................... Passed 0.18 sec +20/81 Test #20: NbnxmTests ..................................... Passed 0.13 sec test 21 Start 21: CommandLineUnitTests @@ -174297,12 +174474,12 @@ 21: [----------] Global test environment set-up. 21: [----------] 3 tests from CommandLineHelpModuleTest 21: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -21: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (1 ms) +21: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) 21: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 21: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 21: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -21: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) -21: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total) +21: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) +21: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 21: 21: [----------] 7 tests from CommandLineHelpWriterTest 21: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -174319,7 +174496,7 @@ 21: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 21: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 21: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -21: [----------] 7 tests from CommandLineHelpWriterTest (2 ms total) +21: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) 21: 21: [----------] 6 tests from CommandLineModuleManagerTest 21: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -174334,7 +174511,7 @@ 21: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 21: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 21: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) -21: [----------] 6 tests from CommandLineModuleManagerTest (1 ms total) +21: [----------] 6 tests from CommandLineModuleManagerTest (0 ms total) 21: 21: [----------] 13 tests from CommandLineParserTest 21: [ RUN ] CommandLineParserTest.HandlesSingleValues @@ -174344,7 +174521,7 @@ 21: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 21: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 21: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument -21: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) +21: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (1 ms) 21: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 21: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 21: [ RUN ] CommandLineParserTest.HandlesString @@ -174434,12 +174611,12 @@ 21: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 21: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 21: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -21: [----------] 22 tests from ParseCommonArgsTest (2 ms total) +21: [----------] 22 tests from ParseCommonArgsTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 60 tests from 7 test suites ran. (9 ms total) +21: [==========] 60 tests from 7 test suites ran. (4 ms total) 21: [ PASSED ] 60 tests. -21/81 Test #21: CommandLineUnitTests ........................... Passed 0.20 sec +21/81 Test #21: CommandLineUnitTests ........................... Passed 0.13 sec test 22 Start 22: DomDecTests @@ -174475,7 +174652,7 @@ 22: [----------] Global test environment tear-down 22: [==========] 9 tests from 2 test suites ran. (0 ms total) 22: [ PASSED ] 9 tests. -22/81 Test #22: DomDecTests .................................... Passed 0.19 sec +22/81 Test #22: DomDecTests .................................... Passed 0.12 sec test 23 Start 23: DomDecMpiTests @@ -174486,19 +174663,19 @@ 23: [----------] Global test environment set-up. 23: [----------] 4 tests from HaloExchangeTest 23: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (12 ms) +23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) 23: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 23: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 23: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 23: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 23: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -23: [----------] 4 tests from HaloExchangeTest (12 ms total) +23: [----------] 4 tests from HaloExchangeTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 4 tests from 1 test suite ran. (12 ms total) +23: [==========] 4 tests from 1 test suite ran. (1 ms total) 23: [ PASSED ] 4 tests. -23/81 Test #23: DomDecMpiTests ................................. Passed 0.23 sec +23/81 Test #23: DomDecMpiTests ................................. Passed 0.21 sec test 24 Start 24: EwaldUnitTests @@ -174524,7 +174701,7 @@ 24: 24: [----------] 108 tests from Pme_SplineAndSpreadTest 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (12 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -174536,13 +174713,13 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -174554,13 +174731,13 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread @@ -174572,29 +174749,29 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -174606,15 +174783,15 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread @@ -174626,11 +174803,11 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (3 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -174644,11 +174821,11 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread @@ -174662,11 +174839,11 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -174682,7 +174859,7 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline @@ -174698,7 +174875,7 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread @@ -174716,7 +174893,7 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread @@ -174728,18 +174905,18 @@ 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (1 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (2 ms) +24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 24: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 24: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -24: [----------] 108 tests from Pme_SplineAndSpreadTest (146 ms total) +24: [----------] 108 tests from Pme_SplineAndSpreadTest (71 ms total) 24: 24: [----------] 64 tests from Pme_SolveTest 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -174998,7 +175175,7 @@ 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 24: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) -24: [----------] 64 tests from Pme_SolveTest (9 ms total) +24: [----------] 64 tests from Pme_SolveTest (7 ms total) 24: 24: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ @@ -175129,7 +175306,7 @@ 24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 24: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) -24: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) +24: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (2 ms total) 24: 24: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ @@ -175260,7 +175437,7 @@ 24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 24: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) -24: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (6 ms total) +24: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (3 ms total) 24: 24: [----------] 64 tests from PmeDiffEps_SolveTest 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -175519,7 +175696,7 @@ 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ (0 ms) 24: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy 24: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) -24: [----------] 64 tests from PmeDiffEps_SolveTest (19 ms total) +24: [----------] 64 tests from PmeDiffEps_SolveTest (6 ms total) 24: 24: [----------] 72 tests from Pme_GatherTest 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -175666,7 +175843,7 @@ 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 24: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 24: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -24: [----------] 72 tests from Pme_GatherTest (28 ms total) +24: [----------] 72 tests from Pme_GatherTest (7 ms total) 24: 24: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -175676,64 +175853,64 @@ 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) +24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (0 ms) 24: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 24: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -24: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) +24: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) 24: 24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (2 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (1 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 24: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (43 ms total) +24: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) +24: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (18 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 407 tests from 9 test suites ran. (260 ms total) +24: [==========] 407 tests from 9 test suites ran. (119 ms total) 24: [ PASSED ] 311 tests. 24: [ SKIPPED ] 96 tests, listed below: 24: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ @@ -175832,7 +176009,7 @@ 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 24: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -24/81 Test #24: EwaldUnitTests ................................. Passed 0.48 sec +24/81 Test #24: EwaldUnitTests ................................. Passed 0.25 sec test 25 Start 25: FFTUnitTests @@ -175843,15 +176020,15 @@ 25: [----------] Global test environment set-up. 25: [----------] 2 tests from ManyFFTTest 25: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -25: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (6 ms) +25: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (2 ms) 25: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -25: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (9 ms) -25: [----------] 2 tests from ManyFFTTest (17 ms total) +25: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (3 ms) +25: [----------] 2 tests from ManyFFTTest (6 ms total) 25: 25: [----------] 1 test from FFTTest 25: [ RUN ] FFTTest.Real2DLength18_15Test -25: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) -25: [----------] 1 test from FFTTest (3 ms total) +25: [ OK ] FFTTest.Real2DLength18_15Test (1 ms) +25: [----------] 1 test from FFTTest (1 ms total) 25: 25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -175859,11 +176036,11 @@ 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -175871,22 +176048,22 @@ 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (3 ms) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (1 ms) 25: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (5 ms) -25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (18 ms total) +25: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (2 ms) +25: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (7 ms total) 25: 25: [----------] 2 tests from Works/ParameterizedFFTTest3D 25: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) +25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 25: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) -25: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) +25: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) +25: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 15 tests from 4 test suites ran. (41 ms total) +25: [==========] 15 tests from 4 test suites ran. (16 ms total) 25: [ PASSED ] 15 tests. -25/81 Test #25: FFTUnitTests ................................... Passed 0.22 sec +25/81 Test #25: FFTUnitTests ................................... Passed 0.14 sec test 26 Start 26: GpuUtilsUnitTests @@ -176090,9 +176267,9 @@ 26: [----------] 4 tests from AllocatorTest/3 (0 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 64 tests from 22 test suites ran. (1 ms total) +26: [==========] 64 tests from 22 test suites ran. (0 ms total) 26: [ PASSED ] 64 tests. -26/81 Test #26: GpuUtilsUnitTests .............................. Passed 0.20 sec +26/81 Test #26: GpuUtilsUnitTests .............................. Passed 0.15 sec test 27 Start 27: HardwareUnitTests @@ -176108,14 +176285,14 @@ 27: 27: [----------] 4 tests from HardwareTopologyTest 27: [ RUN ] HardwareTopologyTest.Execute -27: [ OK ] HardwareTopologyTest.Execute (8 ms) +27: [ OK ] HardwareTopologyTest.Execute (5 ms) 27: [ RUN ] HardwareTopologyTest.HwlocExecute -27: [ OK ] HardwareTopologyTest.HwlocExecute (7 ms) +27: [ OK ] HardwareTopologyTest.HwlocExecute (4 ms) 27: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -27: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (8 ms) +27: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (3 ms) 27: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -27: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (8 ms) -27: [----------] 4 tests from HardwareTopologyTest (32 ms total) +27: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (3 ms) +27: [----------] 4 tests from HardwareTopologyTest (17 ms total) 27: 27: [----------] 1 test from DevicesManagerTest 27: [ RUN ] DevicesManagerTest.Serialization @@ -176124,56 +176301,56 @@ 27: 27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (3 ms) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (1 ms) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 -27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (1 ms) +27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 27: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 27: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (8 ms total) +27: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) 27: 27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (3 ms) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 -27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (1 ms) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 27: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 -27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (1 ms) -27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (8 ms total) +27: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) +27: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) 27: 27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 27: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 27: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (2 ms) -27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (4 ms total) +27: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +27: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 27: 27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 27: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (4 ms) -27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (4 ms total) +27: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +27: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) 27: 27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 27: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (6 ms) -27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (7 ms total) +27: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +27: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 27: 27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 27: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -27: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (9 ms) -27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (10 ms total) +27: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +27: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 21 tests from 9 test suites ran. (75 ms total) +27: [==========] 21 tests from 9 test suites ran. (27 ms total) 27: [ PASSED ] 21 tests. -27/81 Test #27: HardwareUnitTests .............................. Passed 0.27 sec +27/81 Test #27: HardwareUnitTests .............................. Passed 0.19 sec test 28 Start 28: MathUnitTests @@ -176265,14 +176442,14 @@ 28: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 28: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -28: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (31 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (15 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -28: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (23 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (12 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) +28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms) 28: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 28: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) -28: [----------] 12 tests from DensitySimilarityTest (57 ms total) +28: [----------] 12 tests from DensitySimilarityTest (30 ms total) 28: 28: [----------] 6 tests from StructureSimilarityTest 28: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -176351,7 +176528,7 @@ 28: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 28: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 28: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -28: [----------] 21 tests from FunctionTest (4 ms total) +28: [----------] 21 tests from FunctionTest (0 ms total) 28: 28: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char 28: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -176562,10 +176739,10 @@ 28: 28: [----------] 2 tests from NelderMead 28: [ RUN ] NelderMead.Optimizes2DFunctionCorrectly -28: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (35 ms) +28: [ OK ] NelderMead.Optimizes2DFunctionCorrectly (12 ms) 28: [ RUN ] NelderMead.Optimizes3DFunctorCorrectly 28: [ OK ] NelderMead.Optimizes3DFunctorCorrectly (0 ms) -28: [----------] 2 tests from NelderMead (35 ms total) +28: [----------] 2 tests from NelderMead (12 ms total) 28: 28: [----------] 11 tests from PaddedVectorTest/0, where TypeParam = std::allocator 28: [ RUN ] PaddedVectorTest/0.DefaultConstructorWorks @@ -176644,7 +176821,7 @@ 28: 28: [----------] 11 tests from PaddedVectorTest/3, where TypeParam = std::allocator > 28: [ RUN ] PaddedVectorTest/3.DefaultConstructorWorks -28: [ OK ] PaddedVectorTest/3.DefaultConstructorWorks (0 ms) +28: [ OK ] PaddedVectorTest/3.DefaultConstructorWorks (2 ms) 28: [ RUN ] PaddedVectorTest/3.ResizeWorks 28: [ OK ] PaddedVectorTest/3.ResizeWorks (0 ms) 28: [ RUN ] PaddedVectorTest/3.ReserveWorks @@ -176665,7 +176842,7 @@ 28: [ OK ] PaddedVectorTest/3.CanMoveAssign (0 ms) 28: [ RUN ] PaddedVectorTest/3.CanSwap 28: [ OK ] PaddedVectorTest/3.CanSwap (0 ms) -28: [----------] 11 tests from PaddedVectorTest/3 (0 ms total) +28: [----------] 11 tests from PaddedVectorTest/3 (2 ms total) 28: 28: [----------] 11 tests from PaddedVectorTest/4, where TypeParam = std::allocator > 28: [ RUN ] PaddedVectorTest/4.DefaultConstructorWorks @@ -176899,9 +177076,9 @@ 28: [----------] 39 tests from RVecTest (0 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 301 tests from 38 test suites ran. (101 ms total) +28: [==========] 301 tests from 38 test suites ran. (47 ms total) 28: [ PASSED ] 301 tests. -28/81 Test #28: MathUnitTests .................................. Passed 0.31 sec +28/81 Test #28: MathUnitTests .................................. Passed 0.19 sec test 29 Start 29: MdrunUtilityUnitTests @@ -176947,12 +177124,12 @@ 29: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 29: NOTE: Affinity setting for 1/2 threads failed. 29: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -29: [----------] 17 tests from ThreadAffinityTest (3 ms total) +29: [----------] 17 tests from ThreadAffinityTest (2 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 17 tests from 1 test suite ran. (3 ms total) +29: [==========] 17 tests from 1 test suite ran. (2 ms total) 29: [ PASSED ] 17 tests. -29/81 Test #29: MdrunUtilityUnitTests .......................... Passed 0.15 sec +29/81 Test #29: MdrunUtilityUnitTests .......................... Passed 0.13 sec test 30 Start 30: MdrunUtilityMpiUnitTests @@ -176963,18 +177140,18 @@ 30: [----------] Global test environment set-up. 30: [----------] 6 tests from ThreadAffinityMultiRankTest 30: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -30: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (54 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (41 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -30: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (55 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -30: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (28 ms) +30: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled 30: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto 30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 30: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 30: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -30: [----------] 6 tests from ThreadAffinityMultiRankTest (172 ms total) +30: [----------] 6 tests from ThreadAffinityMultiRankTest (42 ms total) 30: 30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly @@ -176991,12 +177168,12 @@ 30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (0 ms) 30: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly 30: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (0 ms) -30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (3 ms total) +30: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (7 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 13 tests from 2 test suites ran. (178 ms total) +30: [==========] 13 tests from 2 test suites ran. (49 ms total) 30: [ PASSED ] 13 tests. -30/81 Test #30: MdrunUtilityMpiUnitTests ....................... Passed 0.36 sec +30/81 Test #30: MdrunUtilityMpiUnitTests ....................... Passed 0.21 sec test 31 Start 31: MDSpanTests @@ -177093,7 +177270,7 @@ 31: [----------] Global test environment tear-down 31: [==========] 32 tests from 7 test suites ran. (0 ms total) 31: [ PASSED ] 32 tests. -31/81 Test #31: MDSpanTests .................................... Passed 0.12 sec +31/81 Test #31: MDSpanTests .................................... Passed 0.13 sec test 32 Start 32: MdtypesUnitTest @@ -177117,8 +177294,8 @@ 32: [ RUN ] CheckpointDataTest.SingleDataTest 32: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) 32: [ RUN ] CheckpointDataTest.MultiDataTest -32: [ OK ] CheckpointDataTest.MultiDataTest (2 ms) -32: [----------] 2 tests from CheckpointDataTest (2 ms total) +32: [ OK ] CheckpointDataTest.MultiDataTest (3 ms) +32: [----------] 2 tests from CheckpointDataTest (4 ms total) 32: 32: [----------] 7 tests from ForceBuffers 32: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -177307,9 +177484,9 @@ 32: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 93 tests from 6 test suites ran. (4 ms total) +32: [==========] 93 tests from 6 test suites ran. (5 ms total) 32: [ PASSED ] 93 tests. -32/81 Test #32: MdtypesUnitTest ................................ Passed 0.15 sec +32/81 Test #32: MdtypesUnitTest ................................ Passed 0.14 sec test 33 Start 33: OnlineHelpUnitTests @@ -177375,9 +177552,9 @@ 33: [----------] 11 tests from HelpWriterContextTest (0 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 22 tests from 4 test suites ran. (2 ms total) +33: [==========] 22 tests from 4 test suites ran. (1 ms total) 33: [ PASSED ] 22 tests. -33/81 Test #33: OnlineHelpUnitTests ............................ Passed 0.12 sec +33/81 Test #33: OnlineHelpUnitTests ............................ Passed 0.15 sec test 34 Start 34: OptionsUnitTests @@ -177394,10 +177571,10 @@ 34: [ RUN ] AbstractOptionStorageTest.HandlesValueAddition 34: [ OK ] AbstractOptionStorageTest.HandlesValueAddition (0 ms) 34: [ RUN ] AbstractOptionStorageTest.HandlesTooManyValueAddition -34: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) +34: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (1 ms) 34: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 34: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) -34: [----------] 5 tests from AbstractOptionStorageTest (0 ms total) +34: [----------] 5 tests from AbstractOptionStorageTest (1 ms total) 34: 34: [----------] 10 tests from FileNameOptionTest 34: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension @@ -177642,8 +177819,8 @@ 34: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues 34: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 34: [ RUN ] TreeValueSupportAdjustTest.OrdersValues -34: [ OK ] TreeValueSupportAdjustTest.OrdersValues (1 ms) -34: [----------] 6 tests from TreeValueSupportAdjustTest (1 ms total) +34: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) +34: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) 34: 34: [----------] 7 tests from TreeValueSupportTest 34: [ RUN ] TreeValueSupportTest.SupportsBooleanOption @@ -177660,10 +177837,10 @@ 34: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 34: [ RUN ] TreeValueSupportTest.SupportsEnumOption 34: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -34: [----------] 7 tests from TreeValueSupportTest (1 ms total) +34: [----------] 7 tests from TreeValueSupportTest (0 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 111 tests from 18 test suites ran. (4 ms total) +34: [==========] 111 tests from 18 test suites ran. (3 ms total) 34: [ PASSED ] 111 tests. 34/81 Test #34: OptionsUnitTests ............................... Passed 0.14 sec test 35 @@ -177753,12 +177930,12 @@ 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 35: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 35: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -35: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (5 ms total) +35: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (4 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 33 tests from 5 test suites ran. (5 ms total) +35: [==========] 33 tests from 5 test suites ran. (4 ms total) 35: [ PASSED ] 33 tests. -35/81 Test #35: PbcutilUnitTest ................................ Passed 0.15 sec +35/81 Test #35: PbcutilUnitTest ................................ Passed 0.13 sec test 36 Start 36: RandomUnitTests @@ -177888,7 +178065,7 @@ 36: [----------] Global test environment tear-down 36: [==========] 44 tests from 10 test suites ran. (1 ms total) 36: [ PASSED ] 44 tests. -36/81 Test #36: RandomUnitTests ................................ Passed 0.15 sec +36/81 Test #36: RandomUnitTests ................................ Passed 0.13 sec test 37 Start 37: RestraintTests @@ -177905,7 +178082,7 @@ 37: [----------] Global test environment tear-down 37: [==========] 1 test from 1 test suite ran. (0 ms total) 37: [ PASSED ] 1 test. -37/81 Test #37: RestraintTests ................................. Passed 0.14 sec +37/81 Test #37: RestraintTests ................................. Passed 0.13 sec test 38 Start 38: TableUnitTests @@ -177928,14 +178105,14 @@ 38: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 38: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 38: [ RUN ] SplineTableTest/0.TwoFunctions -38: [ OK ] SplineTableTest/0.TwoFunctions (10 ms) +38: [ OK ] SplineTableTest/0.TwoFunctions (9 ms) 38: [ RUN ] SplineTableTest/0.ThreeFunctions -38: [ OK ] SplineTableTest/0.ThreeFunctions (11 ms) +38: [ OK ] SplineTableTest/0.ThreeFunctions (10 ms) 38: [ RUN ] SplineTableTest/0.Simd 38: [ OK ] SplineTableTest/0.Simd (2 ms) 38: [ RUN ] SplineTableTest/0.SimdTwoFunctions 38: [ OK ] SplineTableTest/0.SimdTwoFunctions (8 ms) -38: [----------] 10 tests from SplineTableTest/0 (40 ms total) +38: [----------] 10 tests from SplineTableTest/0 (37 ms total) 38: 38: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 38: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -177961,9 +178138,9 @@ 38: [----------] 10 tests from SplineTableTest/1 (6 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 20 tests from 2 test suites ran. (47 ms total) +38: [==========] 20 tests from 2 test suites ran. (44 ms total) 38: [ PASSED ] 20 tests. -38/81 Test #38: TableUnitTests ................................. Passed 0.19 sec +38/81 Test #38: TableUnitTests ................................. Passed 0.17 sec test 39 Start 39: TaskAssignmentUnitTests @@ -177987,7 +178164,7 @@ 39: [----------] Global test environment tear-down 39: [==========] 3 tests from 2 test suites ran. (0 ms total) 39: [ PASSED ] 3 tests. -39/81 Test #39: TaskAssignmentUnitTests ........................ Passed 0.13 sec +39/81 Test #39: TaskAssignmentUnitTests ........................ Passed 0.12 sec test 40 Start 40: GmxTimingTests @@ -178014,7 +178191,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 6 tests from 1 test suite ran. (1 ms total) 40: [ PASSED ] 6 tests. -40/81 Test #40: GmxTimingTests ................................. Passed 0.13 sec +40/81 Test #40: GmxTimingTests ................................. Passed 0.14 sec test 41 Start 41: TopologyTest @@ -178075,7 +178252,7 @@ 41: [ RUN ] StringTableTest.CanAccessWithBracket 41: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 41: [ RUN ] StringTableTest.ThrowsOutOfRange -41: [ OK ] StringTableTest.ThrowsOutOfRange (2 ms) +41: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) 41: [ RUN ] StringTableTest.StringCompareIsCorrect 41: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) 41: [ RUN ] StringTableTest.AddTwoDistinctEntries @@ -178094,7 +178271,7 @@ 41: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 41: [ RUN ] StringTableTest.CanCopyToLegacyTable 41: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -41: [----------] 13 tests from StringTableTest (3 ms total) +41: [----------] 13 tests from StringTableTest (0 ms total) 41: 41: [----------] 6 tests from LegacySymtabTest 41: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -178125,9 +178302,9 @@ 41: [----------] 5 tests from TopSortTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 40 tests from 7 test suites ran. (5 ms total) +41: [==========] 40 tests from 7 test suites ran. (1 ms total) 41: [ PASSED ] 40 tests. -41/81 Test #41: TopologyTest ................................... Passed 0.15 sec +41/81 Test #41: TopologyTest ................................... Passed 0.17 sec test 42 Start 42: PullTest @@ -178148,15 +178325,15 @@ 42: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 42: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 42: [ RUN ] PullTest.TransformationCoordSimple -42: [ OK ] PullTest.TransformationCoordSimple (2 ms) +42: [ OK ] PullTest.TransformationCoordSimple (0 ms) 42: [ RUN ] PullTest.TransformationCoordAdvanced 42: [ OK ] PullTest.TransformationCoordAdvanced (0 ms) 42: [ RUN ] PullTest.TransformationCoordDummyExpression 42: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) -42: [----------] 8 tests from PullTest (2 ms total) +42: [----------] 8 tests from PullTest (0 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 8 tests from 1 test suite ran. (2 ms total) +42: [==========] 8 tests from 1 test suite ran. (0 ms total) 42: [ PASSED ] 8 tests. 42/81 Test #42: PullTest ....................................... Passed 0.12 sec test 43 @@ -178547,7 +178724,7 @@ 43: 43: [----------] 56 tests from SimdMathTest 43: [ RUN ] SimdMathTest.generateTestPointsFloat -43: [ OK ] SimdMathTest.generateTestPointsFloat (1 ms) +43: [ OK ] SimdMathTest.generateTestPointsFloat (0 ms) 43: [ RUN ] SimdMathTest.copysign 43: [ OK ] SimdMathTest.copysign (0 ms) 43: [ RUN ] SimdMathTest.invsqrt @@ -178629,7 +178806,7 @@ 43: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 43: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.expSingleAccuracy -43: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) +43: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 43: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 43: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 43: [ RUN ] SimdMathTest.powSingleAccuracy @@ -178658,7 +178835,7 @@ 43: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 43: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 43: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -43: [----------] 56 tests from SimdMathTest (19 ms total) +43: [----------] 56 tests from SimdMathTest (17 ms total) 43: 43: [----------] 1 test from EmptyArrayRefTest 43: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -178810,9 +178987,9 @@ 43: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 288 tests from 22 test suites ran. (20 ms total) +43: [==========] 288 tests from 22 test suites ran. (18 ms total) 43: [ PASSED ] 288 tests. -43/81 Test #43: SimdUnitTests .................................. Passed 0.15 sec +43/81 Test #43: SimdUnitTests .................................. Passed 0.16 sec test 44 Start 44: CompatibilityHelpersTests @@ -178860,7 +179037,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 9 tests from 6 test suites ran. (0 ms total) 44: [ PASSED ] 9 tests. -44/81 Test #44: CompatibilityHelpersTests ...................... Passed 0.13 sec +44/81 Test #44: CompatibilityHelpersTests ...................... Passed 0.17 sec test 45 Start 45: GmxAnaTest @@ -178901,8 +179078,8 @@ 45: gmx chi is deprecated. 45: See https://gitlab.com/gromacs/gromacs/-/issues/4108 if 45: you are interested in preserving it! -45: [ OK ] GmxChiTest.gmxchiWorksWithAll (699 ms) -45: [----------] 1 test from GmxChiTest (746 ms total) +45: [ OK ] GmxChiTest.gmxchiWorksWithAll (387 ms) +45: [----------] 1 test from GmxChiTest (433 ms total) 45: 45: [----------] 10 tests from MindistTest 45: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -178916,7 +179093,7 @@ 45: Reading frame 0 time 0.000 Last frame 0 time 0.000 45: Selected 0: 'atom1' 45: Selected 1: 'atom2' -45: [ OK ] MindistTest.mindistWorksWithSingleAtoms (10 ms) +45: [ OK ] MindistTest.mindistWorksWithSingleAtoms (11 ms) 45: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -179001,7 +179178,7 @@ 45: Reading frame 0 time 0.000 Last frame 0 time 0.000 45: Selected 0: 'atom1' 45: Selected 1: 'atom2' -45: [ OK ] MindistTest.noPbcWorks (0 ms) +45: [ OK ] MindistTest.noPbcWorks (1 ms) 45: [ RUN ] MindistTest.resPerTimeWorks 45: Group 0 ( atom1) has 1 elements 45: Group 1 ( atom2) has 1 elements @@ -179026,7 +179203,7 @@ 45: Selected 5: 'atoms123' 45: Special case: making distance matrix between all atoms in group atoms123 45: [ OK ] MindistTest.matrixWorks (0 ms) -45: [----------] 10 tests from MindistTest (14 ms total) +45: [----------] 10 tests from MindistTest (15 ms total) 45: 45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -179036,7 +179213,7 @@ 45: Select a group: trr version: GMX_trn_file (single precision) 45: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 45: Selected 0: 'System' -45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (4 ms) +45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (6 ms) 45: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 45: Group 0 ( System) has 6 elements 45: Group 1 ( Water) has 6 elements @@ -179074,12 +179251,12 @@ 45: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 45: Selected 0: 'System' 45: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (0 ms) -45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj (8 ms total) +45: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj (11 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 22 tests from 4 test suites ran. (770 ms total) +45: [==========] 22 tests from 4 test suites ran. (461 ms total) 45: [ PASSED ] 22 tests. -45/81 Test #45: GmxAnaTest ..................................... Passed 0.91 sec +45/81 Test #45: GmxAnaTest ..................................... Passed 0.62 sec test 46 Start 46: GmxPreprocessTests @@ -179090,7 +179267,7 @@ 46: [----------] Global test environment set-up. 46: [----------] 4 tests from GenconfTest 46: [ RUN ] GenconfTest.nbox_Works -46: [ OK ] GenconfTest.nbox_Works (1 ms) +46: [ OK ] GenconfTest.nbox_Works (0 ms) 46: [ RUN ] GenconfTest.nbox_norenumber_Works 46: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 46: [ RUN ] GenconfTest.nbox_dist_Works @@ -179109,7 +179286,7 @@ 46: center of geometry: 1.733667, 1.477000, 0.905167 46: center of geometry: 1.733667, 1.477000, 0.905167 46: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -46: [----------] 4 tests from GenconfTest (2 ms total) +46: [----------] 4 tests from GenconfTest (1 ms total) 46: 46: [----------] 2 tests from GenionTest 46: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -179153,7 +179330,7 @@ 46: Replacing solvent molecule 155 (atom 465) with CL 46: Replacing solvent molecule 99 (atom 297) with CL 46: -46: Setting the LD random seed to -12587271 +46: Setting the LD random seed to 452975935 46: 46: Generated 331705 of the 331705 non-bonded parameter combinations 46: @@ -179171,7 +179348,7 @@ 46: Will try to add 4 NA ions and 4 CL ions. 46: Select a continuous group of solvent molecules 46: Selected 1: 'Water' -46: [ OK ] GenionTest.HighConcentrationIonPlacement (170 ms) +46: [ OK ] GenionTest.HighConcentrationIonPlacement (159 ms) 46: [ RUN ] GenionTest.NoIonPlacement 46: 46: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -179197,7 +179374,7 @@ 46: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 46: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 46: No ions to add, will just copy input configuration. -46: Setting the LD random seed to -1342342369 +46: Setting the LD random seed to -234946561 46: 46: Generated 331705 of the 331705 non-bonded parameter combinations 46: @@ -179212,8 +179389,8 @@ 46: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 46: 46: This run will generate roughly 0 Mb of data -46: [ OK ] GenionTest.NoIonPlacement (146 ms) -46: [----------] 2 tests from GenionTest (317 ms total) +46: [ OK ] GenionTest.NoIonPlacement (143 ms) +46: [----------] 2 tests from GenionTest (302 ms total) 46: 46: [----------] 1 test from GenRestrTest 46: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -179231,8 +179408,8 @@ 46: Group 9 ( SideChain-H) has 35 elements 46: Select a group: Select group to position restrain 46: Selected 3: 'C-alpha' -46: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) -46: [----------] 1 test from GenRestrTest (1 ms total) +46: [ OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms) +46: [----------] 1 test from GenRestrTest (0 ms total) 46: 46: [----------] 9 tests from PreprocessingAtomTypesTest 46: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -179300,7 +179477,7 @@ 46: 46: There were 2 notes 46: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -46: Setting the LD random seed to 1588060925 +46: Setting the LD random seed to -34369799 46: 46: Generated 10 of the 10 non-bonded parameter combinations 46: @@ -179308,7 +179485,7 @@ 46: 46: Excluding 0 bonded neighbours molecule type 'A' 46: -46: Setting gen_seed to 2146429431 +46: Setting gen_seed to -364939529 46: 46: Velocities were taken from a Maxwell distribution at 300 K 46: Analysing residue names: @@ -179392,7 +179569,7 @@ 46: Writing generated configuration to /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 46: 46: Output configuration contains 10 atoms in 10 residues -46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 46: Reading solute configuration 46: Initialising inter-atomic distances... @@ -179424,7 +179601,7 @@ 46: Writing generated configuration to /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 46: 46: Output configuration contains 10 atoms in 4 residues -46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (0 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 46: Reading solute configuration 46: Initialising inter-atomic distances... @@ -179459,7 +179636,7 @@ 46: Writing generated configuration to /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 46: 46: Output configuration contains 632 atoms in 212 residues -46: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (4 ms) +46: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) 46: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 46: Initialising inter-atomic distances... 46: @@ -179495,7 +179672,7 @@ 46: 46: Output configuration contains 6 atoms in 3 residues 46: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) -46: [----------] 5 tests from InsertMoleculesTest (9 ms total) +46: [----------] 5 tests from InsertMoleculesTest (6 ms total) 46: 46: [----------] 34 tests from GetIrTest 46: [ RUN ] GetIrTest.HandlesDifferentKindsOfMdpLines @@ -179515,7 +179692,7 @@ 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) +46: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 46: [ RUN ] GetIrTest.RejectsValueWithoutKey 46: [ OK ] GetIrTest.RejectsValueWithoutKey (0 ms) 46: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue @@ -179632,7 +179809,7 @@ 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) +46: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 46: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 46: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (0 ms) 46: [ RUN ] GetIrTest.AcceptsImplicitSolventNo @@ -179641,7 +179818,7 @@ 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) +46: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) 46: [ RUN ] GetIrTest.RejectsImplicitSolventYes 46: [ OK ] GetIrTest.RejectsImplicitSolventYes (0 ms) 46: [ RUN ] GetIrTest.AcceptsMimic @@ -179664,7 +179841,7 @@ 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: -46: [ OK ] GetIrTest.AcceptsTransformationCoord (2 ms) +46: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) 46: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -179717,9 +179894,9 @@ 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta 46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (0 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (0 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -179729,7 +179906,7 @@ 46: potentials. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (0 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -179747,7 +179924,7 @@ 46: after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (0 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -179756,7 +179933,7 @@ 46: simulation after 100001 steps. 46: 46: -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (0 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 46: 46: ERROR 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -179767,10 +179944,10 @@ 46: 46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (0 ms) 46: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -46: [----------] 34 tests from GetIrTest (44 ms total) +46: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (0 ms) +46: [----------] 34 tests from GetIrTest (35 ms total) 46: 46: [----------] 5 tests from SolvateTest 46: [ RUN ] SolvateTest.cs_box_Works @@ -179812,7 +179989,7 @@ 46: Density : 1056.36 (g/l) 46: Number of solvent molecules: 47 46: -46: [ OK ] SolvateTest.cs_box_Works (4 ms) +46: [ OK ] SolvateTest.cs_box_Works (3 ms) 46: [ RUN ] SolvateTest.cs_cp_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -179854,7 +180031,7 @@ 46: Density : 974.777 (g/l) 46: Number of solvent molecules: 886 46: -46: [ OK ] SolvateTest.cs_cp_Works (24 ms) +46: [ OK ] SolvateTest.cs_cp_Works (22 ms) 46: [ RUN ] SolvateTest.cs_cp_p_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -179898,7 +180075,7 @@ 46: 46: Processing topology 46: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -46: [ OK ] SolvateTest.cs_cp_p_Works (24 ms) +46: [ OK ] SolvateTest.cs_cp_p_Works (21 ms) 46: [ RUN ] SolvateTest.shell_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -179941,7 +180118,7 @@ 46: Density : 279.3 (g/l) 46: Number of solvent molecules: 252 46: -46: [ OK ] SolvateTest.shell_Works (11 ms) +46: [ OK ] SolvateTest.shell_Works (10 ms) 46: [ RUN ] SolvateTest.update_Topology_Works 46: Reading solute configuration 46: Reading solvent configuration @@ -179987,8 +180164,8 @@ 46: Processing topology 46: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 46: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -46: [ OK ] SolvateTest.update_Topology_Works (102 ms) -46: [----------] 5 tests from SolvateTest (168 ms total) +46: [ OK ] SolvateTest.update_Topology_Works (89 ms) +46: [----------] 5 tests from SolvateTest (146 ms total) 46: 46: [----------] 1 test from TopDirTests 46: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -180001,13 +180178,13 @@ 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (3 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 46: Note that major changes are planned in future for editconf, to improve usability and utility. 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (2 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 46: Note that major changes are planned in future for editconf, to improve usability and utility. 46: Read 252 atoms @@ -180019,25 +180196,25 @@ 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (2 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 46: Note that major changes are planned in future for editconf, to improve usability and utility. 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (0 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 46: Note that major changes are planned in future for editconf, to improve usability and utility. 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (2 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 46: Note that major changes are planned in future for editconf, to improve usability and utility. 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (3 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 46: Note that major changes are planned in future for editconf, to improve usability and utility. 46: Read 252 atoms @@ -180059,7 +180236,7 @@ 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (2 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 46: 46: Select a group for output: @@ -180079,7 +180256,7 @@ 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 46: 46: Select a group for output: @@ -180089,7 +180266,7 @@ 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (0 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 46: 46: Select a group for output: @@ -180119,7 +180296,7 @@ 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (0 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 46: 46: Select a group for output: @@ -180129,7 +180306,7 @@ 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (0 ms) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (1 ms) 46: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 46: 46: Select a group for output: @@ -180139,13 +180316,13 @@ 46: Read 252 atoms 46: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 46: No velocities found -46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (1 ms) -46: [----------] 18 tests from SinglePeptideFragments/EditconfTest (33 ms total) +46: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (0 ms) +46: [----------] 18 tests from SinglePeptideFragments/EditconfTest (28 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 90 tests from 11 test suites ran. (581 ms total) +46: [==========] 90 tests from 11 test suites ran. (525 ms total) 46: [ PASSED ] 90 tests. -46/81 Test #46: GmxPreprocessTests ............................. Passed 0.71 sec +46/81 Test #46: GmxPreprocessTests ............................. Passed 0.68 sec test 47 Start 47: Pdb2gmx1Test @@ -180234,7 +180411,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -180317,7 +180494,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -180396,7 +180573,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -180477,7 +180654,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -180560,7 +180737,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (98 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (89 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -180643,7 +180820,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -180895,7 +181072,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -180981,7 +181158,7 @@ 47: The Oplsaa force field and the tip3p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (102 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (99 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -181061,7 +181238,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -181144,7 +181321,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -181223,7 +181400,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -181304,7 +181481,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -181387,7 +181564,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (89 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (92 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -181470,7 +181647,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -181556,7 +181733,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -181638,7 +181815,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -181808,7 +181985,7 @@ 47: The Oplsaa force field and the tip4p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (101 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (99 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -181971,7 +182148,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -182050,7 +182227,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -182131,7 +182308,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -182214,7 +182391,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (92 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (88 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -182297,7 +182474,7 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 47: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 47: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/oplsaa.ff/aminoacids.r2b 47: All occupancies are one @@ -182635,13 +182812,13 @@ 47: The Oplsaa force field and the tip5p water model are used. 47: 47: --------- ETON ESAELP ------------ -47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (101 ms) -47: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1153 ms total) +47: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (99 ms) +47: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1151 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 30 tests from 1 test suite ran. (1153 ms total) +47: [==========] 30 tests from 1 test suite ran. (1151 ms total) 47: [ PASSED ] 30 tests. -47/81 Test #47: Pdb2gmx1Test ................................... Passed 1.30 sec +47/81 Test #47: Pdb2gmx1Test ................................... Passed 1.28 sec test 48 Start 48: Pdb2gmx2Test @@ -182866,7 +183043,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (33 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -183085,7 +183262,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -183300,7 +183477,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -183517,7 +183694,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -183736,7 +183913,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -183955,7 +184132,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -184177,7 +184354,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -184615,7 +184792,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -184837,7 +185014,7 @@ 48: The Gromos43a1 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -185272,7 +185449,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -185487,7 +185664,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -185923,7 +186100,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -186364,7 +186541,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -186582,7 +186759,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -186802,7 +186979,7 @@ 48: The Gromos43a1 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 48: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos43a1.ff/aminoacids.r2b 48: All occupancies are one @@ -187025,7 +187202,7 @@ 48: 48: --------- ETON ESAELP ------------ 48: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) -48: [----------] 20 tests from G43a1/Pdb2gmxTest (585 ms total) +48: [----------] 20 tests from G43a1/Pdb2gmxTest (607 ms total) 48: 48: [----------] 20 tests from G53a6/Pdb2gmxTest 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -187253,7 +187430,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -187482,7 +187659,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -187707,7 +187884,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -188163,7 +188340,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -188392,7 +188569,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -188624,7 +188801,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -188852,7 +189029,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -189314,7 +189491,7 @@ 48: The Gromos53a6 force field and the spc water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (60 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -189540,7 +189717,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -189769,7 +189946,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -189994,7 +190171,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -190911,7 +191088,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -191369,7 +191546,7 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 48: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 48: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/gromos53a6.ff/aminoacids.r2b 48: All occupancies are one @@ -191601,13 +191778,13 @@ 48: The Gromos53a6 force field and the spce water model are used. 48: 48: --------- ETON ESAELP ------------ -48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) -48: [----------] 20 tests from G53a6/Pdb2gmxTest (633 ms total) +48: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms) +48: [----------] 20 tests from G53a6/Pdb2gmxTest (625 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 40 tests from 2 test suites ran. (1219 ms total) +48: [==========] 40 tests from 2 test suites ran. (1233 ms total) 48: [ PASSED ] 40 tests. -48/81 Test #48: Pdb2gmx2Test ................................... Passed 1.36 sec +48/81 Test #48: Pdb2gmx2Test ................................... Passed 1.38 sec test 49 Start 49: Pdb2gmx3Test @@ -191707,7 +191884,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (34 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -191801,7 +191978,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -192171,7 +192348,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -192268,7 +192445,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -192361,7 +192538,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -192456,7 +192633,7 @@ 49: The Amber99sb-ildn force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) +49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 49: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/amber99sb-ildn.ff/dna.r2b @@ -192554,7 +192731,7 @@ 49: 49: --------- ETON ESAELP ------------ 49: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (103 ms) -49: [----------] 10 tests from Amber/Pdb2gmxTest (420 ms total) +49: [----------] 10 tests from Amber/Pdb2gmxTest (406 ms total) 49: 49: [----------] 1 test from AmberTip4p/Pdb2gmxTest 49: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -192733,7 +192910,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -192834,7 +193011,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -192931,7 +193108,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -193030,7 +193207,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -193131,7 +193308,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (91 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (90 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -193218,7 +193395,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -193319,7 +193496,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -193423,7 +193600,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -193523,7 +193700,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -193625,7 +193802,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -193729,7 +193906,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (97 ms) +49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (96 ms) 49: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -193820,7 +193997,7 @@ 49: 49: --------- ETON ESAELP ------------ 49: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) -49: [----------] 12 tests from Charmm/Pdb2gmxTest (420 ms total) +49: [----------] 12 tests from Charmm/Pdb2gmxTest (407 ms total) 49: 49: [----------] 8 tests from ChainSep/Pdb2gmxTest 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -193934,7 +194111,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (25 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (23 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -194128,7 +194305,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (19 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (21 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -194240,7 +194417,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (24 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -194552,7 +194729,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (24 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -194896,7 +195073,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (34 ms) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) 49: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -195047,8 +195224,8 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) -49: [----------] 8 tests from ChainSep/Pdb2gmxTest (188 ms total) +49: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (21 ms) +49: [----------] 8 tests from ChainSep/Pdb2gmxTest (176 ms total) 49: 49: [----------] 4 tests from ChainChanges/Pdb2gmxTest 49: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -195192,7 +195369,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (12 ms) 49: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -195334,7 +195511,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 49: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -195476,7 +195653,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 49: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -195618,8 +195795,8 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) -49: [----------] 4 tests from ChainChanges/Pdb2gmxTest (59 ms total) +49: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) +49: [----------] 4 tests from ChainChanges/Pdb2gmxTest (53 ms total) 49: 49: [----------] 4 tests from Cyclic/Pdb2gmxTest 49: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -195876,7 +196053,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (678 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (658 ms) 49: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -195963,7 +196140,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (106 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (76 ms) 49: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -196143,7 +196320,7 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (1437 ms) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (1318 ms) 49: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/aminoacids.r2b 49: Opening force field file /build/reproducible-path/gromacs-2022.5/share/top/charmm27.ff/rna.r2b @@ -196230,13 +196407,13 @@ 49: The Charmm27 force field and the tip3p water model are used. 49: 49: --------- ETON ESAELP ------------ -49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (83 ms) -49: [----------] 4 tests from Cyclic/Pdb2gmxTest (2306 ms total) +49: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (77 ms) +49: [----------] 4 tests from Cyclic/Pdb2gmxTest (2131 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 39 tests from 6 test suites ran. (3404 ms total) +49: [==========] 39 tests from 6 test suites ran. (3184 ms total) 49: [ PASSED ] 39 tests. -49/81 Test #49: Pdb2gmx3Test ................................... Passed 3.53 sec +49/81 Test #49: Pdb2gmx3Test ................................... Passed 3.32 sec test 50 Start 50: CorrelationsTest @@ -196247,26 +196424,26 @@ 50: [----------] Global test environment set-up. 50: [----------] 10 tests from AutocorrTest 50: [ RUN ] AutocorrTest.EacNormal -50: [ OK ] AutocorrTest.EacNormal (15 ms) +50: [ OK ] AutocorrTest.EacNormal (11 ms) 50: [ RUN ] AutocorrTest.EacNoNormalize -50: [ OK ] AutocorrTest.EacNoNormalize (6 ms) +50: [ OK ] AutocorrTest.EacNoNormalize (7 ms) 50: [ RUN ] AutocorrTest.EacCos -50: [ OK ] AutocorrTest.EacCos (9 ms) +50: [ OK ] AutocorrTest.EacCos (19 ms) 50: [ RUN ] AutocorrTest.EacVector 50: [ OK ] AutocorrTest.EacVector (30 ms) 50: [ RUN ] AutocorrTest.EacRcross 50: [ OK ] AutocorrTest.EacRcross (0 ms) 50: [ RUN ] AutocorrTest.EacP0 -50: [ OK ] AutocorrTest.EacP0 (30 ms) +50: [ OK ] AutocorrTest.EacP0 (29 ms) 50: [ RUN ] AutocorrTest.EacP1 -50: [ OK ] AutocorrTest.EacP1 (29 ms) +50: [ OK ] AutocorrTest.EacP1 (27 ms) 50: [ RUN ] AutocorrTest.EacP2 -50: [ OK ] AutocorrTest.EacP2 (43 ms) +50: [ OK ] AutocorrTest.EacP2 (35 ms) 50: [ RUN ] AutocorrTest.EacP3 50: [ OK ] AutocorrTest.EacP3 (2 ms) 50: [ RUN ] AutocorrTest.EacP4 -50: [ OK ] AutocorrTest.EacP4 (20 ms) -50: [----------] 10 tests from AutocorrTest (190 ms total) +50: [ OK ] AutocorrTest.EacP4 (17 ms) +50: [----------] 10 tests from AutocorrTest (182 ms total) 50: 50: [----------] 10 tests from ExpfitTest 50: [ RUN ] ExpfitTest.EffnEXP1 @@ -196276,7 +196453,7 @@ 50: [ RUN ] ExpfitTest.EffnEXPEXP 50: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) 50: [ RUN ] ExpfitTest.EffnEXP5 -50: [ OK ] ExpfitTest.EffnEXP5 (2 ms) +50: [ OK ] ExpfitTest.EffnEXP5 (1 ms) 50: [ RUN ] ExpfitTest.EffnEXP7 50: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 50: [ RUN ] ExpfitTest.EffnEXP9 @@ -196297,7 +196474,7 @@ 50: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 21 tests from 3 test suites ran. (221 ms total) +50: [==========] 21 tests from 3 test suites ran. (210 ms total) 50: [ PASSED ] 21 tests. 50/81 Test #50: CorrelationsTest ............................... Passed 0.35 sec test 51 @@ -196361,7 +196538,7 @@ 51: [ RUN ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly 51: [ OK ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly -51: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (0 ms) +51: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (1 ms) 51: [ RUN ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly 51: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (0 ms) 51: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames @@ -196372,7 +196549,7 @@ 51: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 51: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 51: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -51: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) +51: [----------] 8 tests from AnalysisDataCommonTest/2 (3 ms total) 51: 51: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 51: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -196416,8 +196593,8 @@ 51: [ RUN ] AverageModuleTest.CanCustomizeXAxis 51: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 51: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis -51: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -51: [----------] 6 tests from AverageModuleTest (3 ms total) +51: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (2 ms) +51: [----------] 6 tests from AverageModuleTest (4 ms total) 51: 51: [----------] 2 tests from FrameAverageModuleTest 51: [ RUN ] FrameAverageModuleTest.BasicTest @@ -196470,14 +196647,14 @@ 51: 51: [----------] 4 tests from AbstractAverageHistogramTest 51: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly -51: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms) +51: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (2 ms) 51: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 51: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 51: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 51: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 51: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -51: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) +51: [----------] 4 tests from AbstractAverageHistogramTest (4 ms total) 51: 51: [----------] 3 tests from LifetimeModuleTest 51: [ RUN ] LifetimeModuleTest.BasicTest @@ -196489,9 +196666,9 @@ 51: [----------] 3 tests from LifetimeModuleTest (1 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 69 tests from 14 test suites ran. (21 ms total) +51: [==========] 69 tests from 14 test suites ran. (26 ms total) 51: [ PASSED ] 69 tests. -51/81 Test #51: AnalysisDataUnitTests .......................... Passed 0.17 sec +51/81 Test #51: AnalysisDataUnitTests .......................... Passed 0.16 sec test 52 Start 52: CoordinateIOTests @@ -196551,7 +196728,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (2 ms) +52: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) 52: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -196652,7 +196829,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms) +52: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) 52: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -196664,8 +196841,8 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -52: [----------] 5 tests from SetAtomsTest (9 ms total) +52: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (2 ms) +52: [----------] 5 tests from SetAtomsTest (10 ms total) 52: 52: [----------] 2 tests from SetBothTimeTest 52: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -196710,7 +196887,7 @@ 52: be removed in a future GROMACS version. Please, consider 52: using another file format for your input. 52: -52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) +52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (2 ms) 52: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 52: 52: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -196759,7 +196936,7 @@ 52: using another file format for your input. 52: 52: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -52: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (10 ms total) +52: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (11 ms total) 52: 52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 52: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -196798,7 +196975,7 @@ 52: using another file format for your input. 52: 52: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (4 ms total) +52: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (5 ms total) 52: 52: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -196898,7 +197075,7 @@ 52: using another file format for your input. 52: 52: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms) -52: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (14 ms total) +52: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (15 ms total) 52: 52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 52: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -196937,7 +197114,7 @@ 52: using another file format for your input. 52: 52: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (4 ms total) +52: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (5 ms total) 52: 52: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 52: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -197073,12 +197250,12 @@ 52: using another file format for your input. 52: 52: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -52: [----------] 4 tests from ModuleSupported/NoOptionalOutput (6 ms total) +52: [----------] 4 tests from ModuleSupported/NoOptionalOutput (7 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 64 tests from 19 test suites ran. (69 ms total) +52: [==========] 64 tests from 19 test suites ran. (76 ms total) 52: [ PASSED ] 64 tests. -52/81 Test #52: CoordinateIOTests .............................. Passed 0.21 sec +52/81 Test #52: CoordinateIOTests .............................. Passed 0.22 sec test 53 Start 53: TrajectoryAnalysisUnitTests @@ -197180,7 +197357,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) +53: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) 53: [ RUN ] AngleModuleTest.ComputesMultipleAngles 53: Analyzed topology coordinates 53: @@ -197193,7 +197370,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.ComputesMultipleAngles (2 ms) +53: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) 53: [ RUN ] AngleModuleTest.HandlesDynamicSelections 53: Analyzed topology coordinates 53: @@ -197219,7 +197396,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (2 ms) +53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) 53: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 53: Analyzed topology coordinates 53: @@ -197232,7 +197409,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms) +53: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) 53: [----------] 11 tests from AngleModuleTest (20 ms total) 53: 53: [----------] 5 tests from ClustsizeTest @@ -197244,7 +197421,7 @@ 53: Total number of atoms in clusters = 24 53: cmid: 2, cmax: 4, max_size: 6 53: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -53: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (0 ms) +53: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 53: [ RUN ] ClustsizeTest.NoMolShortCutoff 53: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 53: There is one group in the index @@ -197262,7 +197439,7 @@ 53: Total number of atoms in clusters = 8 53: cmid: 2, cmax: 4, max_size: 2 53: 50%100%cmid: 2, cmax: 6, max_size: 2 -53: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) +53: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (0 ms) 53: [ RUN ] ClustsizeTest.MolShortCutoff 53: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -197271,7 +197448,7 @@ 53: Total number of atoms in clusters = 8 53: cmid: 1, cmax: 6, max_size: 2 53: 50%100%cmid: 2, cmax: 6, max_size: 2 -53: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) +53: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (0 ms) 53: [ RUN ] ClustsizeTest.MolCSize 53: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -197281,7 +197458,7 @@ 53: cmid: 2, cmax: 4, max_size: 2 53: 50%100%cmid: 2, cmax: 6, max_size: 2 53: 50%100%[ OK ] ClustsizeTest.MolCSize (0 ms) -53: [----------] 5 tests from ClustsizeTest (6 ms total) +53: [----------] 5 tests from ClustsizeTest (5 ms total) 53: 53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -197313,10 +197490,10 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) +53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) 53: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 53: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) +53: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) 53: 53: [----------] 4 tests from ConvertTrjModuleTest 53: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -197324,7 +197501,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 53: Reading frame 0 time 0.000 Last frame 0 time 0.000 53: Analyzed 1 frames, last time 0.000 -53: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (9 ms) +53: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) 53: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -197345,7 +197522,7 @@ 53: Reading frame 1 time 0.000 Last frame 1 time 0.000 53: Analyzed 2 frames, last time 0.000 53: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -53: [----------] 4 tests from ConvertTrjModuleTest (18 ms total) +53: [----------] 4 tests from ConvertTrjModuleTest (13 ms total) 53: 53: [----------] 6 tests from DistanceModuleTest 53: [ RUN ] DistanceModuleTest.ComputesDistances @@ -197385,7 +197562,7 @@ 53: Number of samples: 4 53: Average distance: 1.81066 nm 53: Standard deviation: 0.79289 nm -53: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) +53: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) 53: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 53: Analyzed topology coordinates 53: @@ -197419,7 +197596,7 @@ 53: Number of samples: 2 53: Average distance: 1.00000 nm 53: Standard deviation: 0.00000 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (6 ms) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (4 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 53: Analyzed topology coordinates 53: @@ -197436,7 +197613,7 @@ 53: Number of samples: 2 53: Average distance: 1.00000 nm 53: Standard deviation: 0.00000 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (6 ms) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (4 ms) 53: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 53: Analyzed topology coordinates 53: @@ -197453,8 +197630,8 @@ 53: Number of samples: 10 53: Average distance: 1.82913 nm 53: Standard deviation: 0.78478 nm -53: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (5 ms) -53: [----------] 6 tests from DistanceModuleTest (26 ms total) +53: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms) +53: [----------] 6 tests from DistanceModuleTest (21 ms total) 53: 53: [----------] 2 tests from ExtractClusterModuleTest 53: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -197462,13 +197639,13 @@ 53: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 53: Analyzed 26 frames, last time 0.050 53: There are 8 clusters containing 26 structures, highest framenr is 25 -53: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) +53: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) 53: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 53: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 53: Analyzed 26 frames, last time 0.050 53: There are 8 clusters containing 26 structures, highest framenr is 25 53: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -53: [----------] 2 tests from ExtractClusterModuleTest (3 ms total) +53: [----------] 2 tests from ExtractClusterModuleTest (2 ms total) 53: 53: [----------] 2 tests from FreeVolumeModuleTest 53: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -197588,8 +197765,8 @@ 53: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 53: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 53: Fractional free volume 0.200 +/- 0.000 -53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (47 ms) -53: [----------] 2 tests from FreeVolumeModuleTest (95 ms total) +53: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (48 ms) +53: [----------] 2 tests from FreeVolumeModuleTest (97 ms total) 53: 53: [----------] 11 tests from MsdModuleTest 53: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -197684,7 +197861,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -603988329 +53: Setting the LD random seed to -606090513 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -197711,7 +197888,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.multipleGroupsWork (18 ms) +53: [ OK ] MsdModuleTest.multipleGroupsWork (13 ms) 53: [ RUN ] MsdModuleTest.trestartLessThanDt 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -197748,7 +197925,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -82650866 +53: Setting the LD random seed to -56371554 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -197775,7 +197952,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.trestartLessThanDt (13 ms) +53: [ OK ] MsdModuleTest.trestartLessThanDt (12 ms) 53: [ RUN ] MsdModuleTest.trestartGreaterThanDt 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -197812,7 +197989,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -946348033 +53: Setting the LD random seed to -134299657 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -197876,7 +198053,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -33613829 +53: Setting the LD random seed to -1175916612 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -197903,7 +198080,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.molTest (14 ms) +53: [ OK ] MsdModuleTest.molTest (12 ms) 53: [ RUN ] MsdModuleTest.beginFit 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -197940,7 +198117,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to -68173826 +53: Setting the LD random seed to -1347105857 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -198004,7 +198181,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to 1995820927 +53: Setting the LD random seed to -7471171 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -198071,7 +198248,7 @@ 53: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 53: Analyzed 21 frames, last time 40.000 -53: Setting the LD random seed to 1268011007 +53: Setting the LD random seed to 2130673531 53: 53: Generated 2145 of the 2145 non-bonded parameter combinations 53: @@ -198098,8 +198275,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (13 ms) -53: [----------] 11 tests from MsdModuleTest (105 ms total) +53: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (12 ms) +53: [----------] 11 tests from MsdModuleTest (95 ms total) 53: 53: [----------] 9 tests from PairDistanceModuleTest 53: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -198179,7 +198356,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (8 ms) +53: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) 53: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 53: Analyzed topology coordinates 53: @@ -198219,7 +198396,7 @@ 53: using another file format for your input. 53: 53: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -53: [----------] 9 tests from PairDistanceModuleTest (21 ms total) +53: [----------] 9 tests from PairDistanceModuleTest (13 ms total) 53: 53: [----------] 5 tests from RdfModuleTest 53: [ RUN ] RdfModuleTest.BasicTest @@ -198234,12 +198411,12 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.BasicTest (16 ms) +53: [ OK ] RdfModuleTest.BasicTest (12 ms) 53: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 53: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 53: Reading frame 0 time 0.000 Last frame 0 time 0.000 53: Analyzed 1 frames, last time 0.000 -53: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (11 ms) +53: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms) 53: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 53: Analyzed topology coordinates 53: @@ -198252,7 +198429,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (14 ms) +53: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (13 ms) 53: [ RUN ] RdfModuleTest.CalculatesSurf 53: Analyzed topology coordinates 53: @@ -198265,7 +198442,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.CalculatesSurf (8 ms) +53: [ OK ] RdfModuleTest.CalculatesSurf (7 ms) 53: [ RUN ] RdfModuleTest.CalculatesXY 53: Analyzed topology coordinates 53: @@ -198278,8 +198455,8 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] RdfModuleTest.CalculatesXY (17 ms) -53: [----------] 5 tests from RdfModuleTest (68 ms total) +53: [ OK ] RdfModuleTest.CalculatesXY (14 ms) +53: [----------] 5 tests from RdfModuleTest (57 ms total) 53: 53: [----------] 5 tests from SasaModuleTest 53: [ RUN ] SasaModuleTest.BasicTest @@ -198324,7 +198501,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.BasicTest (8 ms) +53: [ OK ] SasaModuleTest.BasicTest (6 ms) 53: [ RUN ] SasaModuleTest.HandlesSelectedResidues 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -198367,7 +198544,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesSelectedResidues (5 ms) +53: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) 53: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -198410,7 +198587,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (4 ms) +53: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (3 ms) 53: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -198453,7 +198630,7 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (5 ms) +53: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) 53: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 53: 53: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -198496,8 +198673,8 @@ 53: -------- -------- --- Thank You --- -------- -------- 53: 53: Analyzed topology coordinates -53: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (14 ms) -53: [----------] 5 tests from SasaModuleTest (39 ms total) +53: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) +53: [----------] 5 tests from SasaModuleTest (23 ms total) 53: 53: [----------] 8 tests from SelectModuleTest 53: [ RUN ] SelectModuleTest.BasicTest @@ -198514,7 +198691,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] SelectModuleTest.BasicTest (4 ms) +53: [ OK ] SelectModuleTest.BasicTest (2 ms) 53: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 53: Reading frames from gro file 'Test system', 15 atoms. 53: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -198614,7 +198791,7 @@ 53: using another file format for your input. 53: 53: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -53: [----------] 8 tests from SelectModuleTest (16 ms total) +53: [----------] 8 tests from SelectModuleTest (15 ms total) 53: 53: [----------] 10 tests from SurfaceAreaTest 53: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -198630,14 +198807,14 @@ 53: [ RUN ] SurfaceAreaTest.SurfacePoints42 53: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 53: [ RUN ] SurfaceAreaTest.SurfacePoints122 -53: [ OK ] SurfaceAreaTest.SurfacePoints122 (1 ms) +53: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) 53: [ RUN ] SurfaceAreaTest.Computes100Points 53: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 53: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC 53: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 53: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 53: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -53: [----------] 10 tests from SurfaceAreaTest (6 ms total) +53: [----------] 10 tests from SurfaceAreaTest (5 ms total) 53: 53: [----------] 4 tests from TopologyInformation 53: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -198665,7 +198842,7 @@ 53: be removed in a future GROMACS version. Please, consider 53: using another file format for your input. 53: -53: [ OK ] TopologyInformation.WorksWithPdbFile (2 ms) +53: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) 53: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -198698,7 +198875,7 @@ 53: There were 4 notes 53: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 53: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -53: Setting the LD random seed to 1862234038 +53: Setting the LD random seed to -7496101 53: 53: Generated 330891 of the 330891 non-bonded parameter combinations 53: @@ -198710,8 +198887,8 @@ 53: Analysing Protein... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (174 ms) -53: [----------] 4 tests from TopologyInformation (178 ms total) +53: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (165 ms) +53: [----------] 4 tests from TopologyInformation (169 ms total) 53: 53: [----------] 4 tests from TrajectoryModuleTest 53: [ RUN ] TrajectoryModuleTest.BasicTest @@ -198774,7 +198951,7 @@ 53: using another file format for your input. 53: 53: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -53: [----------] 4 tests from TrajectoryModuleTest (7 ms total) +53: [----------] 4 tests from TrajectoryModuleTest (6 ms total) 53: 53: [----------] 5 tests from UnionFinderTest 53: [ RUN ] UnionFinderTest.WorksEmpty @@ -198795,9 +198972,9 @@ 53: [----------] 1 test from MappedUnionFinderTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 96 tests from 17 test suites ran. (619 ms total) +53: [==========] 96 tests from 17 test suites ran. (552 ms total) 53: [ PASSED ] 96 tests. -53/81 Test #53: TrajectoryAnalysisUnitTests .................... Passed 0.79 sec +53/81 Test #53: TrajectoryAnalysisUnitTests .................... Passed 0.68 sec test 54 Start 54: EnergyAnalysisUnitTests @@ -198815,8 +198992,8 @@ 54: 54: 54: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -54: [ OK ] DhdlTest.ExtractDhdl (8 ms) -54: [----------] 1 test from DhdlTest (8 ms total) +54: [ OK ] DhdlTest.ExtractDhdl (4 ms) +54: [----------] 1 test from DhdlTest (4 ms total) 54: 54: [----------] 1 test from OriresTest 54: [ RUN ] OriresTest.ExtractOrires @@ -198827,8 +199004,8 @@ 54: End your selection with 0 54: Selecting all 7 orientation restraints 54: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -54: [ OK ] OriresTest.ExtractOrires (14 ms) -54: [----------] 1 test from OriresTest (14 ms total) +54: [ OK ] OriresTest.ExtractOrires (6 ms) +54: [----------] 1 test from OriresTest (6 ms total) 54: 54: [----------] 3 tests from EnergyTest 54: [ RUN ] EnergyTest.ExtractEnergy @@ -198859,7 +199036,7 @@ 54: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 54: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 54: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -54: [ OK ] EnergyTest.ExtractEnergy (2 ms) +54: [ OK ] EnergyTest.ExtractEnergy (1 ms) 54: [ RUN ] EnergyTest.ExtractEnergyByNumber 54: Opened /build/reproducible-path/gromacs-2022.5/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 54: @@ -198919,7 +199096,7 @@ 54: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 54: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 54: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) -54: [----------] 3 tests from EnergyTest (5 ms total) +54: [----------] 3 tests from EnergyTest (4 ms total) 54: 54: [----------] 2 tests from ViscosityTest 54: [ RUN ] ViscosityTest.EinsteinViscosity @@ -198943,7 +199120,7 @@ 54: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 54: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 54: Pressure 5.34371 4.1 605.307 -4.88771 (bar) -54: [ OK ] ViscosityTest.EinsteinViscosity (15 ms) +54: [ OK ] ViscosityTest.EinsteinViscosity (21 ms) 54: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 54: Opened /build/reproducible-path/gromacs-2022.5/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 54: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -198966,12 +199143,12 @@ 54: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 54: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 54: [ OK ] ViscosityTest.EinsteinViscosityIntegral (17 ms) -54: [----------] 2 tests from ViscosityTest (32 ms total) +54: [----------] 2 tests from ViscosityTest (38 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 7 tests from 4 test suites ran. (62 ms total) +54: [==========] 7 tests from 4 test suites ran. (54 ms total) 54: [ PASSED ] 7 tests. -54/81 Test #54: EnergyAnalysisUnitTests ........................ Passed 0.24 sec +54/81 Test #54: EnergyAnalysisUnitTests ........................ Passed 0.20 sec test 55 Start 55: ToolUnitTests @@ -199010,7 +199187,7 @@ 55: 55: 55: There were 4 notes -55: Setting the LD random seed to -1094520611 +55: Setting the LD random seed to -540183713 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -199037,7 +199214,7 @@ 55: comm-mode = Linear 55: nstcomm = 100 55: bd-fric = 0 -55: ld-seed = -1094520611 +55: ld-seed = -540183713 55: emtol = 10 55: emstep = 0.01 55: niter = 20 @@ -201963,12 +202140,12 @@ 55: 55: [----------] 3 tests from HelpwritingTest 55: [ RUN ] HelpwritingTest.ConvertTprWritesHelp -55: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) +55: [ OK ] HelpwritingTest.ConvertTprWritesHelp (3 ms) 55: [ RUN ] HelpwritingTest.DumpWritesHelp 55: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 55: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 55: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -55: [----------] 3 tests from HelpwritingTest (0 ms total) +55: [----------] 3 tests from HelpwritingTest (3 ms total) 55: 55: [----------] 4 tests from ReportMethodsTest 55: @@ -202000,7 +202177,7 @@ 55: 55: 55: There were 4 notes -55: Setting the LD random seed to 1979043738 +55: Setting the LD random seed to 2111814641 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -202070,7 +202247,7 @@ 55: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 55: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 55: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -55: Setting the LD random seed to -335806500 +55: Setting the LD random seed to -799025468 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -202118,7 +202295,7 @@ 55: Run end step 200000 55: Run end time 200 ps 55: -55: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (162 ms) +55: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (161 ms) 55: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -202152,7 +202329,7 @@ 55: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 55: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 55: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -55: Setting the LD random seed to 779616122 +55: Setting the LD random seed to -13442 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -202182,7 +202359,7 @@ 55: Run end step 100000 55: Run end time 100 ps 55: -55: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (294 ms) +55: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (163 ms) 55: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -202217,7 +202394,7 @@ 55: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 55: Setting nsteps to 102 55: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -55: Setting the LD random seed to 2139029239 +55: Setting the LD random seed to -84758685 55: 55: Generated 330891 of the 330891 non-bonded parameter combinations 55: @@ -202246,8 +202423,8 @@ 55: Run end step 102 55: Run end time 0.102 ps 55: -55: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (277 ms) -55: [----------] 3 tests from ConvertTprTest (734 ms total) +55: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (158 ms) +55: [----------] 3 tests from ConvertTprTest (484 ms total) 55: 55: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 55: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -202502,7 +202679,7 @@ 55: 55: 55: Note that major changes are planned in future for trjconv, to improve usability and utility. -55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (1 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (0 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 55: Will write trr: Trajectory in portable xdr format 55: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -202634,7 +202811,7 @@ 55: 55: 55: Note that major changes are planned in future for trjconv, to improve usability and utility. -55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (1 ms) +55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (0 ms) 55: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 55: Will write trr: Trajectory in portable xdr format 55: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -202801,12 +202978,12 @@ 55: 55: Note that major changes are planned in future for trjconv, to improve usability and utility. 55: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -55: [----------] 30 tests from Works/TrjconvDumpTest (10 ms total) +55: [----------] 30 tests from Works/TrjconvDumpTest (7 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 54 tests from 6 test suites ran. (1098 ms total) +55: [==========] 54 tests from 6 test suites ran. (836 ms total) 55: [ PASSED ] 54 tests. -55/81 Test #55: ToolUnitTests .................................. Passed 1.25 sec +55/81 Test #55: ToolUnitTests .................................. Passed 1.00 sec test 56 Start 56: FileIOTests @@ -202850,8 +203027,8 @@ 56: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 56: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 56: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -56: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (6 ms) -56: [----------] 4 tests from MrcDensityMap (7 ms total) +56: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) +56: [----------] 4 tests from MrcDensityMap (0 ms total) 56: 56: [----------] 8 tests from MrcDensityMapHeaderTest 56: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -202962,9 +203139,9 @@ 56: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 42 tests from 10 test suites ran. (9 ms total) +56: [==========] 42 tests from 10 test suites ran. (2 ms total) 56: [ PASSED ] 42 tests. -56/81 Test #56: FileIOTests .................................... Passed 0.31 sec +56/81 Test #56: FileIOTests .................................... Passed 0.14 sec test 57 Start 57: SelectionUnitTests @@ -202986,7 +203163,7 @@ 57: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology 57: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology -57: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (7 ms) +57: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology 57: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) 57: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology @@ -203009,7 +203186,7 @@ 57: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 57: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 57: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -57: [----------] 15 tests from IndexBlockTest (8 ms total) +57: [----------] 15 tests from IndexBlockTest (0 ms total) 57: 57: [----------] 11 tests from IndexMapTest 57: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -203021,20 +203198,20 @@ 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue 57: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule -57: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (3 ms) +57: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) 57: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll 57: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (0 ms) 57: [ RUN ] IndexMapTest.InitializesMoleculeBlock -57: [ OK ] IndexMapTest.InitializesMoleculeBlock (3 ms) +57: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) 57: [ RUN ] IndexMapTest.MapsSingleBlock 57: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 57: [ RUN ] IndexMapTest.MapsResidueBlocks -57: [ OK ] IndexMapTest.MapsResidueBlocks (3 ms) +57: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 57: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 57: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 57: [ RUN ] IndexMapTest.HandlesMultipleRequests -57: [ OK ] IndexMapTest.HandlesMultipleRequests (3 ms) -57: [----------] 11 tests from IndexMapTest (15 ms total) +57: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) +57: [----------] 11 tests from IndexMapTest (0 ms total) 57: 57: [----------] 3 tests from IndexGroupsAndNamesTest 57: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -203047,15 +203224,15 @@ 57: 57: [----------] 15 tests from NeighborhoodSearchTest 57: [ RUN ] NeighborhoodSearchTest.SimpleSearch -57: [ OK ] NeighborhoodSearchTest.SimpleSearch (16 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearch (7 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -57: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (16 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (7 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchBox 57: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic 57: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -57: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (10 ms) +57: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 57: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox @@ -203063,7 +203240,7 @@ 57: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 57: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -57: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (36 ms) +57: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (20 ms) 57: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 57: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 57: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -203073,10 +203250,10 @@ 57: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 57: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 57: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -57: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) +57: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (1 ms) 57: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 57: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -57: [----------] 15 tests from NeighborhoodSearchTest (98 ms total) +57: [----------] 15 tests from NeighborhoodSearchTest (48 ms total) 57: 57: [----------] 13 tests from PositionCalculationTest 57: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -203088,7 +203265,7 @@ 57: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions 57: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions -57: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (4 ms) +57: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions 57: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) 57: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole @@ -203102,14 +203279,14 @@ 57: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 57: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 57: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations -57: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (3 ms) +57: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 57: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations -57: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (3 ms) -57: [----------] 13 tests from PositionCalculationTest (13 ms total) +57: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) +57: [----------] 13 tests from PositionCalculationTest (1 ms total) 57: 57: [----------] 33 tests from SelectionCollectionTest 57: [ RUN ] SelectionCollectionTest.HandlesNoSelections -57: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) +57: [ OK ] SelectionCollectionTest.HandlesNoSelections (1 ms) 57: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType 57: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) 57: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests @@ -203173,12 +203350,12 @@ 57: [ RUN ] SelectionCollectionTest.CanCopyEmptyCollection 57: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 57: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately -57: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -57: [----------] 33 tests from SelectionCollectionTest (7 ms total) +57: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (1 ms) +57: [----------] 33 tests from SelectionCollectionTest (9 ms total) 57: 57: [----------] 14 tests from SelectionCollectionInteractiveTest 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput -57: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (8 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 57: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput @@ -203200,12 +203377,12 @@ 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 57: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine -57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (5 ms) +57: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 57: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 57: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 57: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -57: [----------] 14 tests from SelectionCollectionInteractiveTest (16 ms total) +57: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) 57: 57: [----------] 70 tests from SelectionCollectionDataTest 57: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -203215,7 +203392,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesResnr 57: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesResIndex -57: [ OK ] SelectionCollectionDataTest.HandlesResIndex (6 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 57: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesAtomname @@ -203223,7 +203400,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname 57: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype -57: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (6 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesChain 57: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMass @@ -203233,7 +203410,7 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc 57: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode -57: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (6 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy 57: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBeta @@ -203241,37 +203418,37 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesResname 57: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -57: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (7 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 57: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 57: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -57: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (7 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 57: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword 57: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword -57: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (6 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -57: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (5 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -57: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (11 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -57: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (7 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -57: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) 57: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 57: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 57: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -57: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (4 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 57: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (7 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 57: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections @@ -203279,25 +203456,25 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 57: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions -57: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (5 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers 57: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions -57: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges -57: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges -57: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (4 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode -57: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching -57: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 57: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 57: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters -57: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (7 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 57: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame @@ -203309,9 +203486,9 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 57: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic -57: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (5 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -57: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (4 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions 57: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables @@ -203319,36 +203496,36 @@ 57: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables 57: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables -57: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (5 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier -57: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -57: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 57: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables -57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (6 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables 57: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables -57: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups -57: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups -57: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (3 ms) +57: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 57: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 57: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) +57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (7 ms) +57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 57: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 57: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (2 ms) -57: [----------] 70 tests from SelectionCollectionDataTest (184 ms total) +57: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) +57: [----------] 70 tests from SelectionCollectionDataTest (32 ms total) 57: 57: [----------] 17 tests from SelectionOptionTest 57: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -203380,12 +203557,12 @@ 57: [ RUN ] SelectionOptionTest.HandlesDelayedRequiredSelection 57: [ OK ] SelectionOptionTest.HandlesDelayedRequiredSelection (0 ms) 57: [ RUN ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections -57: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (8 ms) +57: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (0 ms) 57: [ RUN ] SelectionOptionTest.HandlesDelayedOptionalSelection 57: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 57: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 57: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -57: [----------] 17 tests from SelectionOptionTest (11 ms total) +57: [----------] 17 tests from SelectionOptionTest (2 ms total) 57: 57: [----------] 9 tests from SelectionFileOptionTest 57: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -203409,9 +203586,9 @@ 57: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 201 tests from 11 test suites ran. (357 ms total) +57: [==========] 201 tests from 11 test suites ran. (102 ms total) 57: [ PASSED ] 201 tests. -57/81 Test #57: SelectionUnitTests ............................. Passed 0.88 sec +57/81 Test #57: SelectionUnitTests ............................. Passed 0.23 sec test 58 Start 58: MdrunOutputTests @@ -203422,8 +203599,8 @@ 58: [----------] Global test environment set-up. 58: [----------] 1 test from MdrunTest 58: [ RUN ] MdrunTest.WritesHelp -58: [ OK ] MdrunTest.WritesHelp (7 ms) -58: [----------] 1 test from MdrunTest (7 ms total) +58: [ OK ] MdrunTest.WritesHelp (8 ms) +58: [----------] 1 test from MdrunTest (8 ms total) 58: 58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 58: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -203454,7 +203631,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc2' 58: 1 steps, 0.0 ps. -58: Setting the LD random seed to -1348501737 +58: Setting the LD random seed to -1537 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -203475,9 +203652,9 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.003 0.002 194.8 +58: Time: 0.003 0.002 194.9 58: (ns/day) (hour/ns) -58: Performance: 108.418 0.221 +58: Performance: 104.736 0.229 58: Reading frame 0 time 0.000 58: # Atoms 6 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -203492,7 +203669,7 @@ 58: Forces 0 58: Box 2 0.001 58: Checking file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (25 ms) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (7 ms) 58: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 58: Generating 1-4 interactions: fudge = 0.5 58: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -203521,7 +203698,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc2' 58: 1 steps, 0.0 ps. -58: Setting the LD random seed to 1071525853 +58: Setting the LD random seed to -67117187 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -203541,13 +203718,13 @@ 58: 58: Writing final coordinates. 58: -58: NOTE: 12 % of the run time was spent in pair search, +58: NOTE: 10 % of the run time was spent in pair search, 58: you might want to increase nstlist (this has no effect on accuracy) 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.027 0.014 199.1 +58: Time: 0.001 0.001 190.1 58: (ns/day) (hour/ns) -58: Performance: 12.550 1.912 +58: Performance: 244.114 0.098 58: Reading frame 0 time 0.000 58: # Atoms 6 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -203562,7 +203739,7 @@ 58: Forces 0 58: Box 2 0.001 58: Checking file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (31 ms) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (4 ms) 58: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 58: Generating 1-4 interactions: fudge = 0.5 58: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -203591,7 +203768,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc2' 58: 1 steps, 0.0 ps. -58: Setting the LD random seed to -549455361 +58: Setting the LD random seed to 1601174009 58: 58: Generated 3 of the 3 non-bonded parameter combinations 58: @@ -203611,13 +203788,10 @@ 58: 58: Writing final coordinates. 58: -58: NOTE: 10 % of the run time was spent in pair search, -58: you might want to increase nstlist (this has no effect on accuracy) -58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.032 0.016 199.5 +58: Time: 0.001 0.001 187.7 58: (ns/day) (hour/ns) -58: Performance: 10.681 2.247 +58: Performance: 294.385 0.082 58: Reading frame 0 time 0.000 58: # Atoms 3 58: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -203632,8 +203806,8 @@ 58: Forces 0 58: Box 2 0.001 58: Checking file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (30 ms) -58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (92 ms total) +58: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (4 ms) +58: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (16 ms total) 58: 58: [----------] 2 tests from Argon12/OutputFiles 58: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -203684,10 +203858,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.012 0.006 198.0 +58: Time: 0.001 0.001 190.7 58: (ns/day) (hour/ns) -58: Performance: 241.886 0.099 -58: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (18 ms) +58: Performance: 2228.869 0.011 +58: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (4 ms) 58: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -203736,11 +203910,11 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.134 0.067 199.9 +58: Time: 0.002 0.001 194.2 58: (ns/day) (hour/ns) -58: Performance: 21.885 1.097 -58: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (73 ms) -58: [----------] 2 tests from Argon12/OutputFiles (92 ms total) +58: Performance: 1641.949 0.015 +58: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (5 ms) +58: [----------] 2 tests from Argon12/OutputFiles (9 ms total) 58: 58: [----------] 3 tests from MdrunCanWrite/Trajectories 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -203766,7 +203940,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 6 steps, 0.0 ps. -58: Setting the LD random seed to 1978226175 +58: Setting the LD random seed to -274727957 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -203787,10 +203961,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.077 0.039 199.7 +58: Time: 0.009 0.005 197.7 58: (ns/day) (hour/ns) -58: Performance: 15.641 1.534 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (48 ms) +58: Performance: 132.389 0.181 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (9 ms) 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -203814,7 +203988,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 6 steps, 0.0 ps. -58: Setting the LD random seed to 2004852553 +58: Setting the LD random seed to -29364273 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -203835,10 +204009,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.065 0.033 199.7 +58: Time: 0.036 0.018 199.4 58: (ns/day) (hour/ns) -58: Performance: 18.436 1.302 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (41 ms) +58: Performance: 33.371 0.719 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (26 ms) 58: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -203862,7 +204036,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 6 steps, 0.0 ps. -58: Setting the LD random seed to -268435814 +58: Setting the LD random seed to -201592905 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -203883,11 +204057,11 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.067 0.033 199.7 +58: Time: 0.002 0.001 193.3 58: (ns/day) (hour/ns) -58: Performance: 18.068 1.328 -58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (41 ms) -58: [----------] 3 tests from MdrunCanWrite/Trajectories (131 ms total) +58: Performance: 469.154 0.051 +58: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (5 ms) +58: [----------] 3 tests from MdrunCanWrite/Trajectories (40 ms total) 58: 58: [----------] 3 tests from MdrunCanWrite/NptTrajectories 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -203913,7 +204087,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 2 steps, 0.0 ps. -58: Setting the LD random seed to 2147481855 +58: Setting the LD random seed to -56807425 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -203934,10 +204108,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.035 0.018 199.4 +58: Time: 0.003 0.002 194.1 58: (ns/day) (hour/ns) -58: Performance: 14.689 1.634 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (27 ms) +58: Performance: 169.103 0.142 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (6 ms) 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 58: 58: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -203971,7 +204145,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 2 steps, 0.0 ps. -58: Setting the LD random seed to -832225345 +58: Setting the LD random seed to -18301089 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -203992,10 +204166,10 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.037 0.018 199.4 +58: Time: 0.001 0.001 188.6 58: (ns/day) (hour/ns) -58: Performance: 14.071 1.706 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (28 ms) +58: Performance: 382.266 0.063 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (4 ms) 58: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 58: Number of degrees of freedom in T-Coupling group System is 12.00 58: @@ -204019,7 +204193,7 @@ 58: Consider using -pin on (and -pinoffset in case you run multiple jobs). 58: starting mdrun 'spc-and-methanol' 58: 2 steps, 0.0 ps. -58: Setting the LD random seed to -289424457 +58: Setting the LD random seed to -1218527811 58: 58: Generated 8 of the 10 non-bonded parameter combinations 58: @@ -204040,16 +204214,16 @@ 58: Writing final coordinates. 58: 58: Core t (s) Wall t (s) (%) -58: Time: 0.035 0.018 199.4 +58: Time: 0.002 0.001 191.6 58: (ns/day) (hour/ns) -58: Performance: 14.676 1.635 -58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (27 ms) -58: [----------] 3 tests from MdrunCanWrite/NptTrajectories (83 ms total) +58: Performance: 273.983 0.088 +58: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (4 ms) +58: [----------] 3 tests from MdrunCanWrite/NptTrajectories (16 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 12 tests from 5 test suites ran. (422 ms total) +58: [==========] 12 tests from 5 test suites ran. (107 ms total) 58: [ PASSED ] 12 tests. -58/81 Test #58: MdrunOutputTests ............................... Passed 0.75 sec +58/81 Test #58: MdrunOutputTests ............................... Passed 0.26 sec test 59 Start 59: MdrunModulesTests @@ -204085,14 +204259,14 @@ 59: Maximum force = 4.5099888e+03 on atom 3 59: Norm of force = 1.6816850e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1878261198 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -93331602 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (12 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (4 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -204119,14 +204293,14 @@ 59: Maximum force = 7.3954834e+03 on atom 2 59: Norm of force = 2.7825089e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -136954627 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -138486533 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (7 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (4 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (0 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix @@ -204157,14 +204331,14 @@ 59: Maximum force = 7.4724795e+03 on atom 2 59: Norm of force = 2.7758003e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -278024449 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 1576204277 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (35 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (3 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix @@ -204193,14 +204367,14 @@ 59: Maximum force = 4.5099888e+03 on atom 3 59: Norm of force = 1.6816850e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1277446244 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2078005237 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (51 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (3 ms) 59: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 59: Number of degrees of freedom in T-Coupling group rest is 33.00 59: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -204227,14 +204401,14 @@ 59: Maximum force = 6.7827656e+03 on atom 2 59: Norm of force = 1.9608866e+03 59: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2068512479 +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 528609278 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: 59: Excluding 1 bonded neighbours molecule type 'Argon' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (23 ms) +59: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (3 ms) 59: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 59: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms) 59: [ RUN ] DensityFittingTest.CheckpointWorks @@ -204262,7 +204436,7 @@ 59: Consider using -pin on (and -pinoffset in case you run multiple jobs). 59: starting mdrun 'Argon' 59: 2 steps, 0.0 ps. -59: Setting the LD random seed to -402718975 +59: Setting the LD random seed to -67108865 59: 59: Generated 1 of the 1 non-bonded parameter combinations 59: @@ -204281,9 +204455,9 @@ 59: Writing final coordinates. 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.040 0.020 199.4 +59: Time: 0.003 0.001 194.9 59: (ns/day) (hour/ns) -59: Performance: 12.902 1.860 +59: Performance: 182.318 0.132 59: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 59: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 59: Can not increase nstlist because an NVE ensemble is used @@ -204302,12 +204476,12 @@ 59: Writing final coordinates. 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.053 0.027 199.7 +59: Time: 0.003 0.001 192.4 59: (ns/day) (hour/ns) -59: Performance: 16.216 1.480 +59: Performance: 314.956 0.076 59: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (62 ms) -59: [----------] 9 tests from DensityFittingTest (194 ms total) +59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (8 ms) +59: [----------] 9 tests from DensityFittingTest (29 ms total) 59: 59: [----------] 4 tests from MimicTest 59: [ RUN ] MimicTest.OneQuantumMol @@ -204346,15 +204520,15 @@ 59: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 59: Reading frame 0 time 0.000 Last frame 0 time 0.000 59: -59: NOTE: 19 % of the run time was spent in pair search, +59: NOTE: 18 % of the run time was spent in pair search, 59: you might want to increase nstlist (this has no effect on accuracy) 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.018 0.009 199.3 +59: Time: 0.000 0.000 186.0 59: (ns/day) (hour/ns) -59: Performance: 9.701 2.474 +59: Performance: 470.634 0.051 59: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1654916395 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2138832766 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -204363,7 +204537,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.OneQuantumMol (22 ms) +59: [ OK ] MimicTest.OneQuantumMol (4 ms) 59: [ RUN ] MimicTest.AllQuantumMol 59: 59: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -204400,15 +204574,15 @@ 59: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 59: Reading frame 0 time 0.000 Last frame 0 time 0.000 59: -59: NOTE: 72 % of the run time was spent in pair search, +59: NOTE: 18 % of the run time was spent in pair search, 59: you might want to increase nstlist (this has no effect on accuracy) 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.014 0.007 199.2 +59: Time: 0.000 0.000 187.3 59: (ns/day) (hour/ns) -59: Performance: 12.110 1.982 +59: Performance: 417.017 0.058 59: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1727902451 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -402849835 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -204417,7 +204591,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.AllQuantumMol (14 ms) +59: [ OK ] MimicTest.AllQuantumMol (4 ms) 59: [ RUN ] MimicTest.TwoQuantumMol 59: 59: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -204454,15 +204628,15 @@ 59: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 59: Reading frame 0 time 0.000 Last frame 0 time 0.000 59: -59: NOTE: 46 % of the run time was spent in pair search, +59: NOTE: 18 % of the run time was spent in pair search, 59: you might want to increase nstlist (this has no effect on accuracy) 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.007 0.004 198.7 +59: Time: 0.000 0.000 186.2 59: (ns/day) (hour/ns) -59: Performance: 23.445 1.024 +59: Performance: 489.052 0.049 59: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1879312591 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -562298913 59: 59: Generated 10 of the 10 non-bonded parameter combinations 59: @@ -204471,7 +204645,7 @@ 59: Excluding 2 bonded neighbours molecule type 'SOL' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.TwoQuantumMol (12 ms) +59: [ OK ] MimicTest.TwoQuantumMol (3 ms) 59: [ RUN ] MimicTest.BondCuts 59: 59: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -204508,15 +204682,15 @@ 59: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 59: Reading frame 0 time 0.000 Last frame 0 time 0.000 59: -59: NOTE: 36 % of the run time was spent in pair search, +59: NOTE: 15 % of the run time was spent in pair search, 59: you might want to increase nstlist (this has no effect on accuracy) 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.009 0.005 199.0 +59: Time: 0.001 0.000 190.8 59: (ns/day) (hour/ns) -59: Performance: 18.353 1.308 +59: Performance: 316.220 0.076 59: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -536951337 +59: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -235013331 59: 59: Generated 2211 of the 2211 non-bonded parameter combinations 59: @@ -204533,8 +204707,8 @@ 59: Note that mdrun will redetermine rlist based on the actual pair-list setup 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] MimicTest.BondCuts (42 ms) -59: [----------] 4 tests from MimicTest (91 ms total) +59: [ OK ] MimicTest.BondCuts (10 ms) +59: [----------] 4 tests from MimicTest (22 ms total) 59: 59: [----------] 2 tests from WithIntegrator/ImdTest 59: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -204572,11 +204746,11 @@ 59: IMD: Pulling from IMD remote is enabled (-imdpull). 59: IMD: Setting port for connection requests to 0. 59: IMD: Setting up incoming socket. -59: IMD: Listening for IMD connection on port 60553. +59: IMD: Listening for IMD connection on port 54169. 59: IMD: -imdwait not set, starting simulation. 59: starting mdrun 'Glycine' 59: 2 steps, 0.0 ps. -59: Setting the LD random seed to 2029483623 +59: Setting the LD random seed to -540737 59: 59: Generated 20503 of the 20503 non-bonded parameter combinations 59: @@ -204597,10 +204771,10 @@ 59: Writing final coordinates. 59: 59: Core t (s) Wall t (s) (%) -59: Time: 0.051 0.026 199.5 +59: Time: 0.004 0.002 195.5 59: (ns/day) (hour/ns) -59: Performance: 20.328 1.181 -59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (246 ms) +59: Performance: 275.371 0.087 +59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (59 ms) 59: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 59: 59: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -204632,7 +204806,7 @@ 59: IMD: Pulling from IMD remote is enabled (-imdpull). 59: IMD: Setting port for connection requests to 0. 59: IMD: Setting up incoming socket. -59: IMD: Listening for IMD connection on port 42963. +59: IMD: Listening for IMD connection on port 41397. 59: IMD: -imdwait not set, starting simulation. 59: 59: Steepest Descents: @@ -204648,7 +204822,7 @@ 59: Potential Energy = 1.1977061e+03 59: Maximum force = 1.7794875e+04 on atom 9 59: Norm of force = 7.8732895e+03 -59: Setting the LD random seed to 1342095342 +59: Setting the LD random seed to -673448034 59: 59: Generated 20503 of the 20503 non-bonded parameter combinations 59: @@ -204657,13 +204831,13 @@ 59: Excluding 3 bonded neighbours molecule type 'Glycine' 59: 59: This run will generate roughly 0 Mb of data -59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (137 ms) -59: [----------] 2 tests from WithIntegrator/ImdTest (384 ms total) +59: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (54 ms) +59: [----------] 2 tests from WithIntegrator/ImdTest (113 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 15 tests from 3 test suites ran. (681 ms total) +59: [==========] 15 tests from 3 test suites ran. (177 ms total) 59: [ PASSED ] 15 tests. -59/81 Test #59: MdrunModulesTests .............................. Passed 1.12 sec +59/81 Test #59: MdrunModulesTests .............................. Passed 0.32 sec test 60 Start 60: MdrunIOTests @@ -204693,7 +204867,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to 1064279999 +60: Setting the LD random seed to -1007313442 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -204737,7 +204911,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to -1216348426 +60: Setting the LD random seed to -68597761 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -204754,7 +204928,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] GromppTest.SimulatedAnnealingWorks (10 ms) +60: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) 60: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -204787,7 +204961,7 @@ 60: 60: 60: There were 3 notes -60: Setting the LD random seed to -555299843 +60: Setting the LD random seed to -134296578 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -204804,7 +204978,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) +60: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) 60: [ RUN ] GromppTest.ValidTransformationCoord 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -204832,7 +205006,7 @@ 60: 2 3 2 0.613 nm 0.000 nm 60: 60: There were 3 notes -60: Setting the LD random seed to -1076011077 +60: Setting the LD random seed to -1083310721 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -204849,7 +205023,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] GromppTest.ValidTransformationCoord (36 ms) +60: [ OK ] GromppTest.ValidTransformationCoord (5 ms) 60: [ RUN ] GromppTest.InvalidTransformationCoord 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -204874,7 +205048,7 @@ 60: 1 3 5 60: 2 3 2 0.613 nm 0.000 nm 60: 1 3 5 -60: 2 3 2 Setting the LD random seed to 1877884671 +60: 2 3 2 Setting the LD random seed to -37912641 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -204889,8 +205063,8 @@ 60: Set rlist, assuming 4x4 atom pair-list, to 1.056 nm, buffer size 0.056 nm 60: 60: Note that mdrun will redetermine rlist based on the actual pair-list setup -60: [ OK ] GromppTest.InvalidTransformationCoord (27 ms) -60: [----------] 5 tests from GromppTest (79 ms total) +60: [ OK ] GromppTest.InvalidTransformationCoord (6 ms) +60: [----------] 5 tests from GromppTest (19 ms total) 60: 60: [----------] 6 tests from MdrunTerminationTest 60: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -204917,7 +205091,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to -1096716801 +60: Setting the LD random seed to -808654865 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -204938,9 +205112,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.056 0.028 199.6 +60: Time: 0.015 0.008 198.5 60: (ns/day) (hour/ns) -60: Performance: 9.223 2.602 +60: Performance: 34.020 0.705 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 4 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -204976,14 +205150,11 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 14 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.056 0.028 199.6 +60: Time: 0.001 0.001 165.0 60: (ns/day) (hour/ns) -60: Performance: 9.244 2.596 -60: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (91 ms) +60: Performance: 322.888 0.074 +60: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (15 ms) 60: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -205009,8 +205180,8 @@ 60: starting mdrun 'spc2' 60: 100 steps, 0.1 ps. 60: -60: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps -60: Setting the LD random seed to -1109917841 +60: Step 8: Run time exceeded 0.000 hours, will terminate the run within 2 steps +60: Setting the LD random seed to 2113142261 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -205028,13 +205199,13 @@ 60: 60: This run will generate roughly 0 Mb of data 60: -60: NOTE: 34 % of the run time was spent in pair search, +60: NOTE: 20 % of the run time was spent in pair search, 60: you might want to increase nstlist (this has no effect on accuracy) 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.021 0.010 198.9 +60: Time: 0.002 0.001 171.2 60: (ns/day) (hour/ns) -60: Performance: 16.721 1.435 +60: Performance: 883.011 0.027 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 102 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -205049,7 +205220,7 @@ 60: This can lead to significant performance degradation. 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' -60: 102 steps, 0.1 ps (continuing from step 1, 0.0 ps). +60: 102 steps, 0.1 ps (continuing from step 9, 0.0 ps). 60: Input file: 60: Run start step 0 60: Run start time 0 ps @@ -205071,10 +205242,10 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.689 0.345 200.0 +60: Time: 0.004 0.002 184.9 60: (ns/day) (hour/ns) -60: Performance: 25.566 0.939 -60: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (374 ms) +60: Performance: 4132.030 0.006 +60: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (12 ms) 60: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -205099,7 +205270,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to -838937604 +60: Setting the LD random seed to -14401 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -205119,13 +205290,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 12 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.028 0.014 199.2 +60: Time: 0.001 0.001 188.2 60: (ns/day) (hour/ns) -60: Performance: 18.423 1.303 +60: Performance: 415.265 0.058 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 4 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -205161,13 +205329,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 14 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.025 0.013 199.1 +60: Time: 0.002 0.001 194.4 60: (ns/day) (hour/ns) -60: Performance: 20.394 1.177 +60: Performance: 241.914 0.099 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 6 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -205203,13 +205368,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 13 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.025 0.013 199.4 +60: Time: 0.002 0.001 194.7 60: (ns/day) (hour/ns) -60: Performance: 20.570 1.167 +60: Performance: 275.092 0.087 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 8 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -205245,13 +205407,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 13 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.026 0.013 199.4 +60: Time: 0.001 0.001 147.5 60: (ns/day) (hour/ns) -60: Performance: 20.079 1.195 +60: Performance: 451.292 0.053 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 60: @@ -205266,14 +205425,14 @@ 60: starting mdrun 'spc2' 60: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 60: -60: NOTE: 29 % of the run time was spent in pair search, +60: NOTE: 14 % of the run time was spent in pair search, 60: you might want to increase nstlist (this has no effect on accuracy) 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.011 0.006 198.8 +60: Time: 0.000 0.000 179.7 60: (ns/day) (hour/ns) -60: Performance: 15.039 1.596 -60: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (79 ms) +60: Performance: 391.348 0.061 +60: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (22 ms) 60: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -205298,7 +205457,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to -268456099 +60: Setting the LD random seed to -42125 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -205318,13 +205477,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 11 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.030 0.015 199.2 +60: Time: 0.002 0.001 192.6 60: (ns/day) (hour/ns) -60: Performance: 17.348 1.383 +60: Performance: 275.162 0.087 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 4 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -205361,10 +205517,10 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.041 0.020 199.4 +60: Time: 0.002 0.001 192.7 60: (ns/day) (hour/ns) -60: Performance: 21.166 1.134 -60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (49 ms) +60: Performance: 443.668 0.054 +60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (7 ms) 60: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -205389,7 +205545,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to -1119745 +60: Setting the LD random seed to -941794118 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -205409,13 +205565,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 11 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.029 0.015 199.2 +60: Time: 0.005 0.003 195.5 60: (ns/day) (hour/ns) -60: Performance: 17.614 1.363 +60: Performance: 97.016 0.247 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 4 60: Input file: @@ -205435,7 +205588,7 @@ 60: Run end step 4 60: Run end time 0.004 ps 60: -60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (23 ms) +60: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (6 ms) 60: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 60: Generating 1-4 interactions: fudge = 0.5 60: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -205460,7 +205613,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc2' 60: 2 steps, 0.0 ps. -60: Setting the LD random seed to -46432842 +60: Setting the LD random seed to -341311771 60: 60: Generated 3 of the 3 non-bonded parameter combinations 60: @@ -205480,13 +205633,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 11 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.030 0.015 199.2 +60: Time: 0.004 0.002 196.3 60: (ns/day) (hour/ns) -60: Performance: 17.269 1.390 +60: Performance: 124.990 0.192 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Setting nsteps to 4 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -205522,12 +205672,15 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 14 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.006 0.003 197.4 +60: Time: 0.024 0.012 199.5 60: (ns/day) (hour/ns) -60: Performance: 83.750 0.287 -60: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (27 ms) -60: [----------] 6 tests from MdrunTerminationTest (646 ms total) +60: Performance: 21.771 1.102 +60: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (20 ms) +60: [----------] 6 tests from MdrunTerminationTest (86 ms total) 60: 60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 60: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -205587,13 +205740,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.128 0.064 199.8 +60: Time: 0.002 0.001 193.4 60: (ns/day) (hour/ns) -60: Performance: 22.908 1.048 +60: Performance: 1504.051 0.016 60: trr version: GMX_trn_file (single precision) 60: 60: -60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (71 ms) +60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (4 ms) 60: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -205651,13 +205804,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.160 0.080 199.9 +60: Time: 0.070 0.035 199.8 60: (ns/day) (hour/ns) -60: Performance: 18.320 1.310 +60: Performance: 42.168 0.569 60: 60: -60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (85 ms) -60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (157 ms total) +60: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (39 ms) +60: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (44 ms total) 60: 60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -205739,9 +205892,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.118 0.059 199.8 +60: Time: 0.001 0.001 186.7 60: (ns/day) (hour/ns) -60: Performance: 24.877 0.965 +60: Performance: 2280.857 0.011 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -205757,13 +205910,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 10 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.7 +60: Time: 0.001 0.001 188.8 60: (ns/day) (hour/ns) -60: Performance: 24.246 0.990 +60: Performance: 1544.266 0.016 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -205779,17 +205929,14 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 10 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.7 +60: Time: 0.002 0.001 192.6 60: (ns/day) (hour/ns) -60: Performance: 24.214 0.991 +60: Performance: 929.464 0.026 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (141 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (9 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -205869,9 +206016,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.133 0.066 199.9 +60: Time: 0.002 0.001 194.5 60: (ns/day) (hour/ns) -60: Performance: 22.157 1.083 +60: Performance: 1647.218 0.015 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -205888,9 +206035,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.074 0.037 199.8 +60: Time: 0.001 0.001 193.9 60: (ns/day) (hour/ns) -60: Performance: 21.091 1.138 +60: Performance: 1161.086 0.021 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -205907,13 +206054,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.071 0.036 199.7 +60: Time: 0.001 0.001 189.8 60: (ns/day) (hour/ns) -60: Performance: 21.745 1.104 +60: Performance: 1104.093 0.022 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (153 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -205982,9 +206129,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.116 0.058 199.8 +60: Time: 0.001 0.001 191.7 60: (ns/day) (hour/ns) -60: Performance: 25.305 0.948 +60: Performance: 2546.752 0.009 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 60: @@ -206002,9 +206149,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.7 +60: Time: 0.001 0.001 190.7 60: (ns/day) (hour/ns) -60: Performance: 25.516 0.941 +60: Performance: 1502.991 0.016 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 60: @@ -206022,13 +206169,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.7 +60: Time: 0.001 0.000 190.2 60: (ns/day) (hour/ns) -60: Performance: 25.514 0.941 +60: Performance: 1601.911 0.015 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (137 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (8 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -206097,9 +206244,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.116 0.058 199.8 +60: Time: 0.001 0.001 191.4 60: (ns/day) (hour/ns) -60: Performance: 25.388 0.945 +60: Performance: 2536.267 0.009 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -206117,9 +206264,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.7 +60: Time: 0.001 0.001 190.6 60: (ns/day) (hour/ns) -60: Performance: 25.524 0.940 +60: Performance: 1426.100 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -206137,13 +206284,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.7 +60: Time: 0.001 0.000 190.3 60: (ns/day) (hour/ns) -60: Performance: 25.621 0.937 +60: Performance: 1628.303 0.015 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (136 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (8 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -206241,9 +206388,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.131 0.066 199.8 +60: Time: 0.001 0.001 191.6 60: (ns/day) (hour/ns) -60: Performance: 22.365 1.073 +60: Performance: 1995.011 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -206260,9 +206407,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.072 0.036 199.7 +60: Time: 0.001 0.001 188.5 60: (ns/day) (hour/ns) -60: Performance: 21.557 1.113 +60: Performance: 1512.050 0.016 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -206279,13 +206426,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.072 0.036 199.7 +60: Time: 0.002 0.001 193.9 60: (ns/day) (hour/ns) -60: Performance: 21.686 1.107 +60: Performance: 748.048 0.032 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (157 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (10 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -206383,9 +206530,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.162 0.081 199.9 +60: Time: 0.002 0.001 194.4 60: (ns/day) (hour/ns) -60: Performance: 18.128 1.324 +60: Performance: 1586.964 0.015 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -206402,9 +206549,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.090 0.045 199.8 +60: Time: 0.002 0.001 195.1 60: (ns/day) (hour/ns) -60: Performance: 17.301 1.387 +60: Performance: 870.892 0.028 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -206421,13 +206568,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.086 0.043 199.7 +60: Time: 0.001 0.001 191.5 60: (ns/day) (hour/ns) -60: Performance: 18.057 1.329 +60: Performance: 1067.941 0.022 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (186 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (10 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -206514,9 +206661,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.129 0.065 199.8 +60: Time: 0.002 0.001 192.6 60: (ns/day) (hour/ns) -60: Performance: 22.708 1.057 +60: Performance: 1881.672 0.013 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.731 to 0.816 60: @@ -206534,9 +206681,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.071 0.035 199.7 +60: Time: 0.001 0.000 189.4 60: (ns/day) (hour/ns) -60: Performance: 21.931 1.094 +60: Performance: 1555.313 0.015 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.731 to 0.816 60: @@ -206554,13 +206701,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.071 0.035 199.7 +60: Time: 0.002 0.001 193.0 60: (ns/day) (hour/ns) -60: Performance: 21.937 1.094 +60: Performance: 936.941 0.026 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (153 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (10 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -206647,9 +206794,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.161 0.081 199.9 +60: Time: 0.001 0.001 192.4 60: (ns/day) (hour/ns) -60: Performance: 18.200 1.319 +60: Performance: 2016.561 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 40, rlist from 0.754 to 1.017 60: @@ -206667,9 +206814,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.086 0.043 199.7 +60: Time: 0.001 0.001 189.6 60: (ns/day) (hour/ns) -60: Performance: 18.123 1.324 +60: Performance: 1376.737 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 40, rlist from 0.754 to 1.017 60: @@ -206687,13 +206834,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.085 0.043 199.8 +60: Time: 0.002 0.001 194.5 60: (ns/day) (hour/ns) -60: Performance: 18.230 1.317 +60: Performance: 708.712 0.034 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (194 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (10 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -206835,9 +206982,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.408 0.204 199.9 +60: Time: 0.004 0.002 190.2 60: (ns/day) (hour/ns) -60: Performance: 7.194 3.336 +60: Performance: 723.499 0.033 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -206854,9 +207001,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.235 0.118 199.9 +60: Time: 0.004 0.002 191.9 60: (ns/day) (hour/ns) -60: Performance: 6.602 3.635 +60: Performance: 391.489 0.061 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -206873,13 +207020,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.218 0.109 199.9 +60: Time: 0.003 0.002 190.7 60: (ns/day) (hour/ns) -60: Performance: 7.120 3.371 +60: Performance: 451.855 0.053 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (497 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (28 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -207021,9 +207168,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.495 0.248 199.9 +60: Time: 0.004 0.002 195.0 60: (ns/day) (hour/ns) -60: Performance: 5.932 4.046 +60: Performance: 754.143 0.032 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -207040,9 +207187,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.287 0.144 199.9 +60: Time: 0.002 0.001 191.8 60: (ns/day) (hour/ns) -60: Performance: 5.411 4.435 +60: Performance: 700.944 0.034 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -207059,13 +207206,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.632 0.316 200.0 +60: Time: 0.002 0.001 191.7 60: (ns/day) (hour/ns) -60: Performance: 2.461 9.753 +60: Performance: 667.244 0.036 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (761 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (34 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -207196,9 +207343,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.032 0.016 199.2 +60: Time: 0.004 0.002 195.5 60: (ns/day) (hour/ns) -60: Performance: 91.318 0.263 +60: Performance: 712.043 0.034 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.744 to 0.868 60: @@ -207216,9 +207363,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.262 0.131 199.9 +60: Time: 0.002 0.001 193.0 60: (ns/day) (hour/ns) -60: Performance: 5.935 4.044 +60: Performance: 651.386 0.037 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.744 to 0.868 60: @@ -207236,13 +207383,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.217 0.109 199.9 +60: Time: 0.002 0.001 192.4 60: (ns/day) (hour/ns) -60: Performance: 7.153 3.355 +60: Performance: 708.096 0.034 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (493 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (33 ms) 60: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -207373,9 +207520,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.676 0.338 200.0 +60: Time: 0.004 0.002 196.2 60: (ns/day) (hour/ns) -60: Performance: 4.347 5.520 +60: Performance: 684.434 0.035 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 40, rlist from 0.726 to 0.869 60: @@ -207393,9 +207540,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.346 0.173 199.9 +60: Time: 0.002 0.001 194.0 60: (ns/day) (hour/ns) -60: Performance: 4.490 5.345 +60: Performance: 639.132 0.038 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 40, rlist from 0.726 to 0.869 60: @@ -207413,14 +207560,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.347 0.174 199.9 +60: Time: 0.002 0.001 193.4 60: (ns/day) (hour/ns) -60: Performance: 4.480 5.357 +60: Performance: 681.322 0.035 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (756 ms) -60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (3769 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (30 ms) +60: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (209 ms total) 60: 60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -207532,9 +207679,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.136 0.068 199.8 +60: Time: 0.003 0.002 194.0 60: (ns/day) (hour/ns) -60: Performance: 21.625 1.110 +60: Performance: 864.402 0.028 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -207551,9 +207698,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.147 0.074 199.8 +60: Time: 0.002 0.001 191.4 60: (ns/day) (hour/ns) -60: Performance: 10.565 2.272 +60: Performance: 663.039 0.036 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -207569,17 +207716,14 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 14 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.110 0.055 199.8 +60: Time: 0.002 0.001 190.7 60: (ns/day) (hour/ns) -60: Performance: 14.123 1.699 +60: Performance: 796.651 0.030 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (383 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (22 ms) 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -207688,10 +207832,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 11 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.238 0.119 199.9 +60: Time: 0.033 0.016 199.6 60: (ns/day) (hour/ns) -60: Performance: 12.328 1.947 +60: Performance: 90.086 0.266 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -207708,9 +207855,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.312 0.156 200.0 +60: Time: 0.003 0.001 195.6 60: (ns/day) (hour/ns) -60: Performance: 4.985 4.815 +60: Performance: 569.494 0.042 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -207727,13 +207874,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.150 0.075 199.8 +60: Time: 0.003 0.001 190.3 60: (ns/day) (hour/ns) -60: Performance: 10.335 2.322 +60: Performance: 588.186 0.041 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (388 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (41 ms) 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -207832,9 +207979,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.176 0.088 199.9 +60: Time: 0.005 0.003 195.7 60: (ns/day) (hour/ns) -60: Performance: 16.680 1.439 +60: Performance: 564.312 0.043 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 60: @@ -207852,9 +207999,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.093 0.047 199.8 +60: Time: 0.003 0.001 193.1 60: (ns/day) (hour/ns) -60: Performance: 16.618 1.444 +60: Performance: 579.409 0.041 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 60: @@ -207872,13 +208019,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.094 0.047 199.7 +60: Time: 0.002 0.001 191.2 60: (ns/day) (hour/ns) -60: Performance: 16.564 1.449 +60: Performance: 793.550 0.030 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (228 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (35 ms) 60: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -207977,9 +208124,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.222 0.111 199.9 +60: Time: 0.003 0.002 195.0 60: (ns/day) (hour/ns) -60: Performance: 13.252 1.811 +60: Performance: 820.975 0.029 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 60: @@ -207997,9 +208144,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.119 0.060 199.8 +60: Time: 0.002 0.001 191.7 60: (ns/day) (hour/ns) -60: Performance: 13.053 1.839 +60: Performance: 724.132 0.033 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 60: @@ -208017,14 +208164,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.119 0.060 199.8 +60: Time: 0.003 0.001 193.5 60: (ns/day) (hour/ns) -60: Performance: 13.022 1.843 +60: Performance: 554.487 0.043 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (279 ms) -60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1279 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (31 ms) +60: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (131 ms total) 60: 60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -208111,9 +208258,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.115 0.057 199.8 +60: Time: 0.001 0.001 190.7 60: (ns/day) (hour/ns) -60: Performance: 25.579 0.938 +60: Performance: 2164.650 0.011 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -208131,9 +208278,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.060 0.030 199.7 +60: Time: 0.004 0.002 194.7 60: (ns/day) (hour/ns) -60: Performance: 25.751 0.932 +60: Performance: 401.760 0.060 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -208151,13 +208298,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.7 +60: Time: 0.002 0.001 189.4 60: (ns/day) (hour/ns) -60: Performance: 25.553 0.939 +60: Performance: 957.291 0.025 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (136 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (16 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -208226,9 +208373,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.114 0.057 199.8 +60: Time: 0.008 0.004 197.4 60: (ns/day) (hour/ns) -60: Performance: 25.722 0.933 +60: Performance: 381.013 0.063 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -208246,9 +208393,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.6 +60: Time: 0.004 0.002 194.9 60: (ns/day) (hour/ns) -60: Performance: 25.526 0.940 +60: Performance: 363.559 0.066 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -208265,14 +208412,17 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 14 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.5 +60: Time: 0.025 0.012 199.4 60: (ns/day) (hour/ns) -60: Performance: 25.558 0.939 +60: Performance: 63.212 0.380 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (134 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -208349,9 +208499,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.115 0.058 199.8 +60: Time: 0.001 0.001 190.5 60: (ns/day) (hour/ns) -60: Performance: 25.455 0.943 +60: Performance: 2331.792 0.010 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -208369,9 +208519,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.7 +60: Time: 0.002 0.001 192.3 60: (ns/day) (hour/ns) -60: Performance: 25.607 0.937 +60: Performance: 701.547 0.034 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -208389,13 +208539,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.7 +60: Time: 0.001 0.001 189.4 60: (ns/day) (hour/ns) -60: Performance: 25.598 0.938 +60: Performance: 1431.734 0.017 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (136 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (11 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -208480,9 +208630,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.132 0.066 199.9 +60: Time: 0.002 0.001 194.8 60: (ns/day) (hour/ns) -60: Performance: 22.234 1.079 +60: Performance: 1772.833 0.014 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -208500,9 +208650,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.070 0.035 199.8 +60: Time: 0.002 0.001 194.8 60: (ns/day) (hour/ns) -60: Performance: 22.082 1.087 +60: Performance: 660.756 0.036 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -208520,13 +208670,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.068 0.034 199.6 +60: Time: 0.002 0.001 189.6 60: (ns/day) (hour/ns) -60: Performance: 22.834 1.051 +60: Performance: 828.210 0.029 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (150 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (13 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -208594,10 +208744,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 42 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.132 0.066 199.9 +60: Time: 0.004 0.002 196.9 60: (ns/day) (hour/ns) -60: Performance: 22.251 1.079 +60: Performance: 729.928 0.033 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -208615,9 +208768,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.071 0.036 198.4 +60: Time: 0.001 0.001 192.9 60: (ns/day) (hour/ns) -60: Performance: 21.866 1.098 +60: Performance: 1062.029 0.023 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -208634,14 +208787,17 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 15 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.068 0.034 199.6 +60: Time: 0.022 0.011 198.6 60: (ns/day) (hour/ns) -60: Performance: 22.806 1.052 +60: Performance: 70.036 0.343 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (150 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (26 ms) 60: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -208709,13 +208865,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 12 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.110 0.055 199.9 +60: Time: 0.003 0.001 195.4 60: (ns/day) (hour/ns) -60: Performance: 26.730 0.898 +60: Performance: 1026.423 0.023 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -208733,9 +208886,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.096 0.048 199.8 +60: Time: 0.002 0.001 193.9 60: (ns/day) (hour/ns) -60: Performance: 16.126 1.488 +60: Performance: 632.194 0.038 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -208752,18 +208905,15 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 47 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.120 0.060 199.7 +60: Time: 0.002 0.001 189.5 60: (ns/day) (hour/ns) -60: Performance: 12.950 1.853 +60: Performance: 605.100 0.040 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (230 ms) -60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact (938 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (15 ms) +60: [----------] 6 tests from NVT/MdrunNoAppendContinuationIsExact (117 ms total) 60: 60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -208865,9 +209015,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.141 0.070 199.9 +60: Time: 0.003 0.002 193.4 60: (ns/day) (hour/ns) -60: Performance: 20.862 1.150 +60: Performance: 924.320 0.026 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -208884,9 +209034,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.066 0.033 199.7 +60: Time: 0.001 0.001 188.0 60: (ns/day) (hour/ns) -60: Performance: 23.374 1.027 +60: Performance: 1154.919 0.021 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -208903,13 +209053,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.066 0.033 199.7 +60: Time: 0.004 0.002 194.7 60: (ns/day) (hour/ns) -60: Performance: 23.350 1.028 +60: Performance: 407.228 0.059 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (160 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (17 ms) 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -208989,9 +209139,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.132 0.066 199.8 +60: Time: 0.001 0.001 189.9 60: (ns/day) (hour/ns) -60: Performance: 22.293 1.077 +60: Performance: 1919.188 0.013 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -209007,13 +209157,10 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 10 % of the run time was spent in pair search, -60: you might want to increase nstlist (this has no effect on accuracy) -60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.7 +60: Time: 0.001 0.001 188.6 60: (ns/day) (hour/ns) -60: Performance: 24.258 0.989 +60: Performance: 1407.635 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -209029,17 +209176,17 @@ 60: 60: Writing final coordinates. 60: -60: NOTE: 10 % of the run time was spent in pair search, +60: NOTE: 11 % of the run time was spent in pair search, 60: you might want to increase nstlist (this has no effect on accuracy) 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.7 +60: Time: 0.009 0.004 197.8 60: (ns/day) (hour/ns) -60: Performance: 24.274 0.989 +60: Performance: 179.905 0.133 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (146 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (17 ms) 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -209139,9 +209286,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.137 0.068 199.9 +60: Time: 0.002 0.001 194.4 60: (ns/day) (hour/ns) -60: Performance: 21.470 1.118 +60: Performance: 1576.406 0.015 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -209158,9 +209305,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.077 0.038 199.8 +60: Time: 0.002 0.001 194.3 60: (ns/day) (hour/ns) -60: Performance: 20.239 1.186 +60: Performance: 952.816 0.025 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -209177,13 +209324,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.074 0.037 199.7 +60: Time: 0.001 0.001 190.5 60: (ns/day) (hour/ns) -60: Performance: 21.029 1.141 +60: Performance: 989.230 0.024 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (158 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms) 60: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -209263,9 +209410,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.134 0.067 199.9 +60: Time: 0.002 0.001 194.4 60: (ns/day) (hour/ns) -60: Performance: 21.868 1.097 +60: Performance: 1185.413 0.020 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -209282,9 +209429,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.074 0.037 199.8 +60: Time: 0.002 0.001 194.4 60: (ns/day) (hour/ns) -60: Performance: 20.957 1.145 +60: Performance: 885.793 0.027 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -209301,14 +209448,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.072 0.036 199.5 +60: Time: 0.002 0.001 189.2 60: (ns/day) (hour/ns) -60: Performance: 21.644 1.109 +60: Performance: 882.677 0.027 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (154 ms) -60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact (621 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms) +60: [----------] 4 tests from NPH/MdrunNoAppendContinuationIsExact (56 ms total) 60: 60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -209411,9 +209558,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.120 0.060 199.8 +60: Time: 0.005 0.003 196.4 60: (ns/day) (hour/ns) -60: Performance: 24.409 0.983 +60: Performance: 537.245 0.045 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -209431,9 +209578,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.6 +60: Time: 0.001 0.001 188.5 60: (ns/day) (hour/ns) -60: Performance: 24.425 0.983 +60: Performance: 1392.015 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -209451,13 +209598,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.7 +60: Time: 0.002 0.001 191.6 60: (ns/day) (hour/ns) -60: Performance: 24.409 0.983 +60: Performance: 781.570 0.031 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (141 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -209542,9 +209689,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.116 0.058 199.8 +60: Time: 0.001 0.001 190.1 60: (ns/day) (hour/ns) -60: Performance: 25.321 0.948 +60: Performance: 2069.397 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -209562,9 +209709,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.031 199.7 +60: Time: 0.002 0.001 191.8 60: (ns/day) (hour/ns) -60: Performance: 25.427 0.944 +60: Performance: 675.957 0.036 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -209582,13 +209729,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.031 199.6 +60: Time: 0.001 0.001 188.7 60: (ns/day) (hour/ns) -60: Performance: 25.403 0.945 +60: Performance: 1349.396 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (136 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -209673,9 +209820,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.120 0.060 199.8 +60: Time: 0.001 0.001 190.4 60: (ns/day) (hour/ns) -60: Performance: 24.522 0.979 +60: Performance: 2072.878 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -209693,9 +209840,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.032 199.5 +60: Time: 0.001 0.001 188.4 60: (ns/day) (hour/ns) -60: Performance: 24.544 0.978 +60: Performance: 1328.509 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -209713,13 +209860,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.7 +60: Time: 0.001 0.001 189.5 60: (ns/day) (hour/ns) -60: Performance: 24.381 0.984 +60: Performance: 1218.793 0.020 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (141 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -209808,9 +209955,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.122 0.061 199.8 +60: Time: 0.001 0.001 190.4 60: (ns/day) (hour/ns) -60: Performance: 24.109 0.995 +60: Performance: 2079.876 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -209828,9 +209975,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.6 +60: Time: 0.001 0.001 190.1 60: (ns/day) (hour/ns) -60: Performance: 24.340 0.986 +60: Performance: 1164.818 0.021 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -209848,13 +209995,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.7 +60: Time: 0.001 0.001 183.3 60: (ns/day) (hour/ns) -60: Performance: 24.427 0.983 +60: Performance: 1285.063 0.019 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (144 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -209923,9 +210070,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.116 0.058 199.8 +60: Time: 0.001 0.001 190.7 60: (ns/day) (hour/ns) -60: Performance: 25.362 0.946 +60: Performance: 2101.874 0.011 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -209943,9 +210090,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.031 199.6 +60: Time: 0.001 0.001 188.4 60: (ns/day) (hour/ns) -60: Performance: 25.408 0.945 +60: Performance: 1364.070 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -209963,13 +210110,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.031 199.7 +60: Time: 0.001 0.001 188.5 60: (ns/day) (hour/ns) -60: Performance: 25.399 0.945 +60: Performance: 1355.002 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (137 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (9 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -210037,10 +210184,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 43 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.120 0.060 199.8 +60: Time: 0.004 0.002 196.1 60: (ns/day) (hour/ns) -60: Performance: 24.482 0.980 +60: Performance: 695.876 0.034 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210058,9 +210208,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.7 +60: Time: 0.001 0.001 188.4 60: (ns/day) (hour/ns) -60: Performance: 24.384 0.984 +60: Performance: 1316.179 0.018 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210078,13 +210228,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.032 199.6 +60: Time: 0.002 0.001 190.9 60: (ns/day) (hour/ns) -60: Performance: 24.516 0.979 +60: Performance: 870.660 0.028 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (140 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (14 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -210181,9 +210331,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.120 0.060 199.8 +60: Time: 0.001 0.001 152.8 60: (ns/day) (hour/ns) -60: Performance: 24.491 0.980 +60: Performance: 1704.175 0.014 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210200,10 +210350,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 14 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.7 +60: Time: 0.001 0.001 189.9 60: (ns/day) (hour/ns) -60: Performance: 24.449 0.982 +60: Performance: 1154.101 0.021 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210221,13 +210374,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.032 199.7 +60: Time: 0.002 0.001 191.0 60: (ns/day) (hour/ns) -60: Performance: 24.508 0.979 +60: Performance: 949.488 0.025 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (139 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (10 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -210304,9 +210457,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.115 0.057 199.8 +60: Time: 0.001 0.001 190.5 60: (ns/day) (hour/ns) -60: Performance: 25.595 0.938 +60: Performance: 2101.874 0.011 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210324,9 +210477,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.6 +60: Time: 0.001 0.001 191.4 60: (ns/day) (hour/ns) -60: Performance: 25.504 0.941 +60: Performance: 992.239 0.024 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210344,13 +210497,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.061 0.030 199.6 +60: Time: 0.001 0.001 188.9 60: (ns/day) (hour/ns) -60: Performance: 25.550 0.939 +60: Performance: 1356.129 0.018 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (134 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (10 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/8 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -210427,9 +210580,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.119 0.060 199.8 +60: Time: 0.001 0.001 189.9 60: (ns/day) (hour/ns) -60: Performance: 24.665 0.973 +60: Performance: 2077.772 0.012 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210447,9 +210600,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.064 0.032 199.6 +60: Time: 0.001 0.001 188.4 60: (ns/day) (hour/ns) -60: Performance: 24.426 0.983 +60: Performance: 1408.243 0.017 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210467,13 +210620,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.063 0.032 199.7 +60: Time: 0.001 0.001 189.3 60: (ns/day) (hour/ns) -60: Performance: 24.505 0.979 +60: Performance: 1408.243 0.017 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (140 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (9 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/9 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -210574,9 +210727,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.136 0.068 199.9 +60: Time: 0.002 0.001 194.8 60: (ns/day) (hour/ns) -60: Performance: 21.527 1.115 +60: Performance: 1265.789 0.019 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210594,9 +210747,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.073 0.037 199.8 +60: Time: 0.001 0.001 192.8 60: (ns/day) (hour/ns) -60: Performance: 21.228 1.131 +60: Performance: 1010.375 0.024 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210614,13 +210767,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.071 0.035 199.6 +60: Time: 0.002 0.001 187.2 60: (ns/day) (hour/ns) -60: Performance: 22.011 1.090 +60: Performance: 962.944 0.025 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (155 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (11 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/10 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -210704,10 +210857,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 51 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.132 0.066 199.9 +60: Time: 0.005 0.003 197.6 60: (ns/day) (hour/ns) -60: Performance: 22.245 1.079 +60: Performance: 530.857 0.045 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210725,9 +210881,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.070 0.035 199.8 +60: Time: 0.002 0.001 192.0 60: (ns/day) (hour/ns) -60: Performance: 22.038 1.089 +60: Performance: 909.760 0.026 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210745,13 +210901,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.068 0.034 199.6 +60: Time: 0.002 0.001 186.9 60: (ns/day) (hour/ns) -60: Performance: 22.753 1.055 +60: Performance: 925.771 0.026 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (152 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (12 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/11 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -210836,9 +210992,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.138 0.069 199.9 +60: Time: 0.002 0.001 194.3 60: (ns/day) (hour/ns) -60: Performance: 21.273 1.128 +60: Performance: 1555.705 0.015 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210856,9 +211012,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.087 0.043 199.8 +60: Time: 0.002 0.001 192.3 60: (ns/day) (hour/ns) -60: Performance: 17.908 1.340 +60: Performance: 961.808 0.025 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210876,13 +211032,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.092 0.046 199.7 +60: Time: 0.002 0.001 189.3 60: (ns/day) (hour/ns) -60: Performance: 16.945 1.416 +60: Performance: 628.176 0.038 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (180 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (13 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/12 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -210971,9 +211127,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.136 0.068 199.9 +60: Time: 0.002 0.001 194.5 60: (ns/day) (hour/ns) -60: Performance: 21.512 1.116 +60: Performance: 1484.123 0.016 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -210991,9 +211147,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.073 0.037 199.8 +60: Time: 0.002 0.001 192.0 60: (ns/day) (hour/ns) -60: Performance: 21.241 1.130 +60: Performance: 962.376 0.025 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -211011,13 +211167,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.072 0.036 199.6 +60: Time: 0.002 0.001 185.3 60: (ns/day) (hour/ns) -60: Performance: 21.417 1.121 +60: Performance: 886.034 0.027 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (156 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (11 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/13 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -211086,9 +211242,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.133 0.066 199.9 +60: Time: 0.002 0.001 194.3 60: (ns/day) (hour/ns) -60: Performance: 22.099 1.086 +60: Performance: 1523.768 0.016 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -211106,9 +211262,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.071 0.036 199.8 +60: Time: 0.002 0.001 192.5 60: (ns/day) (hour/ns) -60: Performance: 21.846 1.099 +60: Performance: 936.403 0.026 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -211126,13 +211282,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.069 0.034 199.6 +60: Time: 0.002 0.001 190.0 60: (ns/day) (hour/ns) -60: Performance: 22.590 1.062 +60: Performance: 652.951 0.037 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (151 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (11 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/14 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -211200,10 +211356,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 23 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.138 0.069 199.9 +60: Time: 0.015 0.008 199.0 60: (ns/day) (hour/ns) -60: Performance: 21.251 1.129 +60: Performance: 194.918 0.123 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -211221,9 +211380,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.074 0.037 199.8 +60: Time: 0.002 0.001 192.5 60: (ns/day) (hour/ns) -60: Performance: 21.105 1.137 +60: Performance: 856.034 0.028 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -211241,13 +211400,13 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.071 0.036 199.6 +60: Time: 0.002 0.001 187.9 60: (ns/day) (hour/ns) -60: Performance: 21.855 1.098 +60: Performance: 951.149 0.025 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (158 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (19 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/15 60: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (0 ms) 60: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/16 @@ -211320,9 +211479,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.155 0.078 199.9 +60: Time: 0.002 0.001 195.2 60: (ns/day) (hour/ns) -60: Performance: 18.894 1.270 +60: Performance: 1281.055 0.019 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -211340,9 +211499,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.083 0.041 199.8 +60: Time: 0.003 0.001 194.9 60: (ns/day) (hour/ns) -60: Performance: 18.826 1.275 +60: Performance: 573.499 0.042 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -211360,14 +211519,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.080 0.040 199.6 +60: Time: 0.002 0.001 189.1 60: (ns/day) (hour/ns) -60: Performance: 19.415 1.236 +60: Performance: 913.583 0.026 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (175 ms) -60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact (2385 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (11 ms) +60: [----------] 18 tests from NPT/MdrunNoAppendContinuationIsExact (192 ms total) 60: 60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 60: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -211438,9 +211597,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.268 0.134 199.9 +60: Time: 0.003 0.001 195.2 60: (ns/day) (hour/ns) -60: Performance: 10.968 2.188 +60: Performance: 1067.879 0.022 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -211458,9 +211617,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.137 0.068 199.9 +60: Time: 0.003 0.002 194.7 60: (ns/day) (hour/ns) -60: Performance: 11.384 2.108 +60: Performance: 477.384 0.050 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 60: @@ -211478,14 +211637,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.134 0.067 199.8 +60: Time: 0.002 0.001 188.8 60: (ns/day) (hour/ns) -60: Performance: 11.627 2.064 +60: Performance: 670.123 0.036 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (286 ms) -60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (286 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) +60: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (13 ms total) 60: 60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 60: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -211583,9 +211742,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.136 0.068 199.8 +60: Time: 0.008 0.004 197.0 60: (ns/day) (hour/ns) -60: Performance: 21.639 1.109 +60: Performance: 381.154 0.063 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -211601,10 +211760,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 17 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.075 0.037 199.6 +60: Time: 0.020 0.010 199.1 60: (ns/day) (hour/ns) -60: Performance: 20.747 1.157 +60: Performance: 76.608 0.313 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -211620,14 +211782,17 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 26 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.074 0.037 199.6 +60: Time: 0.003 0.001 192.9 60: (ns/day) (hour/ns) -60: Performance: 20.907 1.148 +60: Performance: 536.518 0.045 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (164 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (29 ms) 60: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -211722,10 +211887,13 @@ 60: 60: Writing final coordinates. 60: +60: NOTE: 46 % of the run time was spent in pair search, +60: you might want to increase nstlist (this has no effect on accuracy) +60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.168 0.084 199.9 +60: Time: 0.007 0.004 197.8 60: (ns/day) (hour/ns) -60: Performance: 17.441 1.376 +60: Performance: 408.203 0.059 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -211742,9 +211910,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.092 0.046 199.8 +60: Time: 0.002 0.001 193.0 60: (ns/day) (hour/ns) -60: Performance: 16.833 1.426 +60: Performance: 872.523 0.028 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Can not increase nstlist because an NVE ensemble is used 60: Using 1 MPI process @@ -211761,18 +211929,18 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.089 0.044 199.7 +60: Time: 0.002 0.001 189.3 60: (ns/day) (hour/ns) -60: Performance: 17.528 1.369 +60: Performance: 838.214 0.029 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (194 ms) -60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (358 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (15 ms) +60: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (44 ms total) 60: 60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 60: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -60: Setting the AWH bias MC random seed to -67117149 +60: Setting the AWH bias MC random seed to -1346765511 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 60: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211803,7 +211971,7 @@ 60: 3 1 0 158.667 deg 0.000 deg 60: 60: There were 3 notes -60: Setting the AWH bias MC random seed to -537408385 +60: Setting the AWH bias MC random seed to -1243762691 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 60: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211883,9 +212051,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.168 0.084 199.8 +60: Time: 0.006 0.003 193.4 60: (ns/day) (hour/ns) -60: Performance: 17.470 1.374 +60: Performance: 467.633 0.051 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.747 to 0.875 60: @@ -211903,9 +212071,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.093 0.047 199.6 +60: Time: 0.003 0.001 188.7 60: (ns/day) (hour/ns) -60: Performance: 16.669 1.440 +60: Performance: 549.906 0.044 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.747 to 0.875 60: @@ -211923,15 +212091,15 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.093 0.047 199.6 +60: Time: 0.004 0.002 191.7 60: (ns/day) (hour/ns) -60: Performance: 16.671 1.440 +60: Performance: 385.519 0.062 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (222 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (34 ms) 60: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -60: Setting the AWH bias MC random seed to -1258557445 +60: Setting the AWH bias MC random seed to 1458298655 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 60: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211962,7 +212130,7 @@ 60: 3 1 0 158.667 deg 0.000 deg 60: 60: There were 3 notes -60: Setting the AWH bias MC random seed to -806289417 +60: Setting the AWH bias MC random seed to -169362753 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 60: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -212042,9 +212210,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.210 0.105 199.8 +60: Time: 0.004 0.002 193.1 60: (ns/day) (hour/ns) -60: Performance: 14.003 1.714 +60: Performance: 710.564 0.034 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.747 to 0.875 60: @@ -212062,9 +212230,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.114 0.057 199.7 +60: Time: 0.003 0.001 188.7 60: (ns/day) (hour/ns) -60: Performance: 13.635 1.760 +60: Performance: 580.853 0.041 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.747 to 0.875 60: @@ -212082,14 +212250,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.110 0.055 199.7 +60: Time: 0.003 0.002 189.2 60: (ns/day) (hour/ns) -60: Performance: 14.136 1.698 +60: Performance: 467.396 0.051 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (260 ms) -60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (483 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms) +60: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (68 ms total) 60: 60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 60: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -212182,9 +212350,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.237 0.118 199.9 +60: Time: 0.007 0.003 197.6 60: (ns/day) (hour/ns) -60: Performance: 12.403 1.935 +60: Performance: 445.548 0.054 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 60: @@ -212202,9 +212370,9 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.127 0.064 199.8 +60: Time: 0.004 0.002 195.9 60: (ns/day) (hour/ns) -60: Performance: 12.236 1.961 +60: Performance: 354.087 0.068 60: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 60: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 60: @@ -212222,14 +212390,14 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.160 0.080 199.7 +60: Time: 0.005 0.002 190.8 60: (ns/day) (hour/ns) -60: Performance: 9.713 2.471 +60: Performance: 328.547 0.073 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (302 ms) -60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (302 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (38 ms) +60: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (38 ms total) 60: 60: [----------] 3 tests from Checking/InitialConstraintsTest 60: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -212259,7 +212427,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc-and-methanol' 60: 1 steps, 0.0 ps. -60: Setting the LD random seed to -282985153 +60: Setting the LD random seed to -1210146834 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -212284,11 +212452,11 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.034 0.017 199.4 +60: Time: 0.002 0.001 187.9 60: (ns/day) (hour/ns) -60: Performance: 10.023 2.395 +60: Performance: 159.889 0.150 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (41 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (5 ms) 60: [ RUN ] Checking/InitialConstraintsTest.Works/1 60: Number of degrees of freedom in T-Coupling group rest is 11.00 60: @@ -212316,7 +212484,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc-and-methanol' 60: 1 steps, 0.0 ps. -60: Setting the LD random seed to 2129885694 +60: Setting the LD random seed to -178717777 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -212341,11 +212509,11 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.050 0.025 199.7 +60: Time: 0.001 0.001 192.1 60: (ns/day) (hour/ns) -60: Performance: 6.948 3.454 +60: Performance: 247.956 0.097 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (36 ms) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (4 ms) 60: [ RUN ] Checking/InitialConstraintsTest.Works/2 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -212378,7 +212546,7 @@ 60: Consider using -pin on (and -pinoffset in case you run multiple jobs). 60: starting mdrun 'spc-and-methanol' 60: 1 steps, 0.0 ps. -60: Setting the LD random seed to -77106825 +60: Setting the LD random seed to 1072756091 60: 60: Generated 8 of the 10 non-bonded parameter combinations 60: @@ -212403,17 +212571,17 @@ 60: Writing final coordinates. 60: 60: Core t (s) Wall t (s) (%) -60: Time: 0.037 0.018 199.3 +60: Time: 0.001 0.001 187.9 60: (ns/day) (hour/ns) -60: Performance: 9.354 2.566 +60: Performance: 269.634 0.089 60: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (29 ms) -60: [----------] 3 tests from Checking/InitialConstraintsTest (107 ms total) +60: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (4 ms) +60: [----------] 3 tests from Checking/InitialConstraintsTest (14 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 66 tests from 13 test suites ran. (11469 ms total) +60: [==========] 66 tests from 13 test suites ran. (1088 ms total) 60: [ PASSED ] 66 tests. -60/81 Test #60: MdrunIOTests ................................... Passed 11.81 sec +60/81 Test #60: MdrunIOTests ................................... Passed 1.21 sec test 61 Start 61: MdrunTestsOneRank @@ -212424,10 +212592,10 @@ 61: [----------] Global test environment set-up. 61: [----------] 1 test from CompelTest 61: [ RUN ] CompelTest.SwapCanRun -61: Setting the LD random seed to 1795129341 -61: Generating 1-4 interactions: fudge = 0.5 +61: Setting the LD random seed to 1207885751 61: 61: Generated 330891 of the 330891 non-bonded parameter combinations +61: Generating 1-4 interactions: fudge = 0.5 61: 61: Generated 330891 of the 330891 1-4 parameter combinations 61: @@ -212454,13 +212622,21 @@ 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: 61: turning all bonds into constraints... -61: -61: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 61: Split0 group 'Ch0' contains 83 atoms. 61: Split1 group 'Ch1' contains 83 atoms. 61: Solvent group 'SOL' contains 11931 atoms. 61: Swap group 'NA+' contains 19 atoms. 61: Swap group 'CL-' contains 19 atoms. +61: +61: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K +61: +61: Calculated rlist for 1x1 atom pair-list as 1.314 nm, buffer size 0.314 nm +61: +61: Set rlist, assuming 4x4 atom pair-list, to 1.260 nm, buffer size 0.260 nm +61: +61: Note that mdrun will redetermine rlist based on the actual pair-list setup +61: +61: This run will generate roughly 1 Mb of data 61: Number of degrees of freedom in T-Coupling group System is 27869.00 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: @@ -212476,14 +212652,6 @@ 61: 61: 61: There were 2 notes -61: -61: Calculated rlist for 1x1 atom pair-list as 1.314 nm, buffer size 0.314 nm -61: -61: Set rlist, assuming 4x4 atom pair-list, to 1.260 nm, buffer size 0.260 nm -61: -61: Note that mdrun will redetermine rlist based on the actual pair-list setup -61: -61: This run will generate roughly 1 Mb of data 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Using 1 MPI process 61: @@ -212506,9 +212674,9 @@ 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.275 0.138 199.9 +61: Time: 0.267 0.134 199.9 61: (ns/day) (hour/ns) -61: Performance: 9.410 2.550 +61: Performance: 9.700 2.474 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 61: @@ -212533,11 +212701,11 @@ 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.195 0.098 199.9 +61: Time: 0.193 0.097 199.9 61: (ns/day) (hour/ns) -61: Performance: 13.277 1.808 -61: [ OK ] CompelTest.SwapCanRun (762 ms) -61: [----------] 1 test from CompelTest (763 ms total) +61: Performance: 13.411 1.790 +61: [ OK ] CompelTest.SwapCanRun (481 ms) +61: [----------] 1 test from CompelTest (481 ms total) 61: 61: [----------] 6 tests from BondedInteractionsTest 61: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -212546,7 +212714,7 @@ 61: For a correct single-point energy evaluation with nsteps = 0, use 61: continuation = yes to avoid constraining the input coordinates. 61: -61: Setting the LD random seed to 2071969779 +61: Setting the LD random seed to -1078150321 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -212581,27 +212749,23 @@ 61: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/butane1.gro' 61: 61: Reading frames from gro file 'A single butane', 4 atoms. -61: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.NormalBondWorks (6 ms) -61: Last frame 0 time 0.000 +61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 12 % of the run time was spent in pair search, +61: NOTE: 20 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.000 192.7 +61: Time: 0.000 0.000 189.7 61: (ns/day) (hour/ns) -61: Performance: 173.807 0.138 +61: Performance: 373.981 0.064 +61: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) 61: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 61: For a correct single-point energy evaluation with nsteps = 0, use 61: continuation = yes to avoid constraining the input coordinates. 61: -61: Setting the LD random seed to -1110462597 -61: -61: Generated 3 of the 3 non-bonded parameter combinations -61: -61: Excluding 3 bonded neighbours molecule type 'butane' +61: Setting the LD random seed to -1092433 61: 61: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 61: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -212611,13 +212775,17 @@ 61: molecules in the same moleculetype definition by mistake. Run with -v to 61: get information for each atom. 61: +61: +61: Generated 3 of the 3 non-bonded parameter combinations +61: +61: Excluding 3 bonded neighbours molecule type 'butane' +61: 61: Number of degrees of freedom in T-Coupling group rest is 9.00 61: 61: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 61: NVE simulation with an initial temperature of zero: will use a Verlet 61: buffer of 10%. Check your energy drift! 61: -61: 61: This run will generate roughly 0 Mb of data 61: 61: There were 3 notes @@ -212632,23 +212800,23 @@ 61: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/butane1.gro' 61: 61: Reading frames from gro file 'A single butane', 4 atoms. -61: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) +61: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 61: Last frame 0 time 0.000 61: -61: NOTE: 12 % of the run time was spent in pair search, +61: NOTE: 20 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.000 192.4 +61: Time: 0.000 0.000 183.2 61: (ns/day) (hour/ns) -61: Performance: 182.196 0.132 +61: Performance: 342.198 0.070 61: [ RUN ] BondedInteractionsTest.NormalAngleWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 61: For a correct single-point energy evaluation with nsteps = 0, use 61: continuation = yes to avoid constraining the input coordinates. 61: -61: Setting the LD random seed to -8847873 +61: Setting the LD random seed to -110760713 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -212683,23 +212851,23 @@ 61: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/butane1.gro' 61: 61: Reading frames from gro file 'A single butane', 4 atoms. -61: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) +61: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.NormalAngleWorks (3 ms) 61: Last frame 0 time 0.000 61: -61: NOTE: 12 % of the run time was spent in pair search, +61: NOTE: 21 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.000 192.1 +61: Time: 0.000 0.000 186.5 61: (ns/day) (hour/ns) -61: Performance: 179.311 0.134 +61: Performance: 349.795 0.069 61: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 61: For a correct single-point energy evaluation with nsteps = 0, use 61: continuation = yes to avoid constraining the input coordinates. 61: -61: Setting the LD random seed to -560247044 +61: Setting the LD random seed to 2113551983 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -212734,23 +212902,23 @@ 61: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/butane1.gro' 61: 61: Reading frames from gro file 'A single butane', 4 atoms. -61: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) -61: Last frame 0 time 0.000 +61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 11 % of the run time was spent in pair search, +61: NOTE: 21 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.001 192.6 +61: Time: 0.000 0.000 189.3 61: (ns/day) (hour/ns) -61: Performance: 150.119 0.160 +61: Performance: 402.653 0.060 +61: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) 61: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 61: For a correct single-point energy evaluation with nsteps = 0, use 61: continuation = yes to avoid constraining the input coordinates. 61: -61: Setting the LD random seed to -1076430597 +61: Setting the LD random seed to -1343359490 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -212785,28 +212953,29 @@ 61: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/butane1.gro' 61: 61: Reading frames from gro file 'A single butane', 4 atoms. -61: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.NormalDihedralWorks (6 ms) -61: Last frame 0 time 0.000 +61: Reading frame 0 time 0.000 Last frame 0 time 0.000 61: -61: NOTE: 11 % of the run time was spent in pair search, +61: NOTE: 20 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.001 192.3 +61: Time: 0.000 0.000 190.2 61: (ns/day) (hour/ns) -61: Performance: 166.005 0.145 +61: Performance: 355.631 0.067 +61: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) 61: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 61: For a correct single-point energy evaluation with nsteps = 0, use 61: continuation = yes to avoid constraining the input coordinates. 61: -61: Setting the LD random seed to -17846845 +61: Setting the LD random seed to -822648836 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'butane' 61: +61: 61: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 61: In moleculetype 'butane' 4 atoms are not bound by a potential or 61: constraint to any other atom in the same moleculetype. Although @@ -212821,7 +212990,6 @@ 61: NVE simulation with an initial temperature of zero: will use a Verlet 61: buffer of 10%. Check your energy drift! 61: -61: 61: This run will generate roughly 0 Mb of data 61: 61: There were 3 notes @@ -212836,43 +213004,44 @@ 61: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/butane1.gro' 61: 61: Reading frames from gro file 'A single butane', 4 atoms. -61: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (11 ms) +61: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) 61: Last frame 0 time 0.000 61: -61: NOTE: 50 % of the run time was spent in pair search, +61: NOTE: 16 % of the run time was spent in pair search, 61: you might want to increase nstlist (this has no effect on accuracy) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.002 0.001 193.5 +61: Time: 0.000 0.000 188.2 61: (ns/day) (hour/ns) -61: Performance: 68.647 0.350 -61: [----------] 6 tests from BondedInteractionsTest (48 ms total) +61: Performance: 355.282 0.068 +61: [----------] 6 tests from BondedInteractionsTest (24 ms total) 61: 61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 -61: Setting the LD random seed to -142979097 +61: Setting the LD random seed to -344331267 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations -61: Generating 1-4 interactions: fudge = 0.5 61: 61: Generated 2211 of the 2211 1-4 parameter combinations +61: Generating 1-4 interactions: fudge = 0.5 61: 61: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 61: 61: turning H bonds into constraints... 61: -61: 61: NOTE 1 [file ala.top, line 256]: 61: For energy conservation with LINCS, lincs_iter should be 2 or larger. 61: 61: 61: Number of degrees of freedom in T-Coupling group rest is 54.00 +61: 61: The largest distance between excluded atoms is 0.384 nm 61: Calculating fourier grid dimensions for X Y Z 61: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 61: 61: Estimate for the relative computational load of the PME mesh part: 0.95 61: +61: This run will generate roughly 0 Mb of data 61: 61: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 61: The optimal PME mesh load for parallel simulations is below 0.5 @@ -212880,7 +213049,6 @@ 61: for higher performance, increase the cut-off and the PME grid spacing. 61: 61: -61: This run will generate roughly 0 Mb of data 61: 61: There were 2 notes 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -212899,24 +213067,18 @@ 61: Core t (s) Wall t (s) (%) 61: Time: 0.005 0.003 196.4 61: (ns/day) (hour/ns) -61: Performance: 165.792 0.145 -61: Setting the LD random seed to -38815889 -61: Generating 1-4 interactions: fudge = 0.5 +61: Performance: 164.527 0.146 +61: Setting the LD random seed to -587801217 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations 61: 61: Generated 2211 of the 2211 1-4 parameter combinations +61: Generating 1-4 interactions: fudge = 0.5 61: 61: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 61: 61: turning H bonds into constraints... 61: -61: NOTE 1 [file ala.top, line 256]: -61: For energy conservation with LINCS, lincs_iter should be 2 or larger. -61: -61: -61: Number of degrees of freedom in T-Coupling group rest is 54.00 -61: 61: The largest distance between excluded atoms is 0.384 nm 61: Calculating fourier grid dimensions for X Y Z 61: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 @@ -212925,6 +213087,12 @@ 61: 61: This run will generate roughly 0 Mb of data 61: +61: NOTE 1 [file ala.top, line 256]: +61: For energy conservation with LINCS, lincs_iter should be 2 or larger. +61: +61: +61: Number of degrees of freedom in T-Coupling group rest is 54.00 +61: 61: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 61: The optimal PME mesh load for parallel simulations is below 0.5 61: and for highly parallel simulations between 0.25 and 0.33, @@ -212947,9 +213115,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.004 0.002 195.4 +61: Time: 0.004 0.002 195.6 61: (ns/day) (hour/ns) -61: Performance: 221.970 0.108 +61: Performance: 208.845 0.115 61: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -212957,12 +213125,12 @@ 61: 61: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (24054 ms) +61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23086 ms) 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 -61: Setting the LD random seed to 446168811 +61: Setting the LD random seed to 1541631707 +61: Generating 1-4 interactions: fudge = 0.5 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations -61: Generating 1-4 interactions: fudge = 0.5 61: 61: Generated 2211 of the 2211 1-4 parameter combinations 61: @@ -212974,6 +213142,7 @@ 61: For energy conservation with LINCS, lincs_iter should be 2 or larger. 61: 61: +61: Number of degrees of freedom in T-Coupling group rest is 54.00 61: 61: The largest distance between excluded atoms is 0.384 nm 61: Calculating fourier grid dimensions for X Y Z @@ -212981,9 +213150,6 @@ 61: 61: Estimate for the relative computational load of the PME mesh part: 0.95 61: -61: This run will generate roughly 0 Mb of data -61: Number of degrees of freedom in T-Coupling group rest is 54.00 -61: 61: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 61: The optimal PME mesh load for parallel simulations is below 0.5 61: and for highly parallel simulations between 0.25 and 0.33, @@ -212991,6 +213157,8 @@ 61: 61: 61: +61: This run will generate roughly 0 Mb of data +61: 61: There were 2 notes 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Can not increase nstlist because an NVE ensemble is used @@ -213004,15 +213172,15 @@ 61: 4 steps, 0.0 ps. 61: 61: Writing final coordinates. +61: Setting the LD random seed to -671744007 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.005 0.002 196.4 +61: Time: 0.005 0.002 196.2 61: (ns/day) (hour/ns) -61: Performance: 184.065 0.130 -61: Setting the LD random seed to -206009 -61: Generating 1-4 interactions: fudge = 0.5 +61: Performance: 182.526 0.131 61: 61: Generated 2211 of the 2211 non-bonded parameter combinations +61: Generating 1-4 interactions: fudge = 0.5 61: 61: Generated 2211 of the 2211 1-4 parameter combinations 61: @@ -213024,6 +213192,7 @@ 61: For energy conservation with LINCS, lincs_iter should be 2 or larger. 61: 61: +61: Number of degrees of freedom in T-Coupling group rest is 54.00 61: 61: The largest distance between excluded atoms is 0.384 nm 61: Calculating fourier grid dimensions for X Y Z @@ -213031,9 +213200,6 @@ 61: 61: Estimate for the relative computational load of the PME mesh part: 0.95 61: -61: This run will generate roughly 0 Mb of data -61: Number of degrees of freedom in T-Coupling group rest is 54.00 -61: 61: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 61: The optimal PME mesh load for parallel simulations is below 0.5 61: and for highly parallel simulations between 0.25 and 0.33, @@ -213041,6 +213207,8 @@ 61: 61: 61: +61: This run will generate roughly 0 Mb of data +61: 61: There were 2 notes 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -213060,19 +213228,19 @@ 61: Core t (s) Wall t (s) (%) 61: Time: 0.004 0.002 195.6 61: (ns/day) (hour/ns) -61: Performance: 221.481 0.108 +61: Performance: 226.153 0.106 61: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (23 ms) +61: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 61: 61: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (23 ms) -61: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (24078 ms total) +61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23110 ms total) 61: 61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 61: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 -61: Setting the LD random seed to -336724013 +61: Setting the LD random seed to -613712193 61: Generating 1-4 interactions: fudge = 0.5 61: 61: Generated 3 of the 3 non-bonded parameter combinations @@ -213082,14 +213250,14 @@ 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: 61: turning H bonds into constraints... +61: +61: This run will generate roughly 0 Mb of data 61: Pull group 1 'FirstWaterMolecule' has 3 atoms 61: Pull group 2 'SecondWaterMolecule' has 3 atoms 61: Number of degrees of freedom in T-Coupling group rest is 9.00 61: Pull group natoms pbc atom distance at start reference at t=0 61: 1 3 2 61: 2 3 5 1.112 nm 1.000 nm -61: -61: This run will generate roughly 0 Mb of data 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI process @@ -213104,13 +213272,13 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.001 189.2 +61: Time: 0.002 0.001 189.6 61: (ns/day) (hour/ns) -61: Performance: 596.229 0.040 -61: Setting the LD random seed to -843161606 -61: Generating 1-4 interactions: fudge = 0.5 +61: Performance: 540.071 0.044 +61: Setting the LD random seed to -1073772033 61: 61: Generated 3 of the 3 non-bonded parameter combinations +61: Generating 1-4 interactions: fudge = 0.5 61: 61: Generated 3 of the 3 1-4 parameter combinations 61: @@ -213120,10 +213288,10 @@ 61: Pull group 1 'FirstWaterMolecule' has 3 atoms 61: Pull group 2 'SecondWaterMolecule' has 3 atoms 61: Number of degrees of freedom in T-Coupling group rest is 9.00 +61: 61: Pull group natoms pbc atom distance at start reference at t=0 61: 1 3 2 61: 2 3 5 1.112 nm 1.000 nm -61: 61: This run will generate roughly 0 Mb of data 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -213139,22 +213307,22 @@ 61: 4 steps, 0.0 ps. 61: 61: Writing final coordinates. +61: [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (9 ms) +61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (9 ms total) +61: +61: [----------] 8 tests from FreezeWorks/FreezeGroupTest 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.001 189.7 +61: Time: 0.002 0.001 190.3 61: (ns/day) (hour/ns) -61: Performance: 547.248 0.044 +61: Performance: 494.930 0.048 61: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 61: 61: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 61: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (9 ms) -61: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (9 ms total) -61: -61: [----------] 8 tests from FreezeWorks/FreezeGroupTest -61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 +61: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 61: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -213194,12 +213362,6 @@ 61: 61: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 61: -61: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm -61: -61: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -61: -61: Note that mdrun will redetermine rlist based on the actual pair-list setup -61: 61: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 61: You are using a plain Coulomb cut-off, which might produce artifacts. 61: You might want to consider using PME electrostatics. @@ -213210,6 +213372,12 @@ 61: 61: There was 1 warning 61: +61: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm +61: +61: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +61: +61: Note that mdrun will redetermine rlist based on the actual pair-list setup +61: 61: This run will generate roughly 0 Mb of data 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Can not increase nstlist because an NVE ensemble is used @@ -213225,13 +213393,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.002 0.001 191.9 +61: Time: 0.002 0.001 190.9 61: (ns/day) (hour/ns) -61: Performance: 704.882 0.034 +61: Performance: 679.902 0.035 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (8 ms) -61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 61: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -213242,9 +213408,11 @@ 61: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 61: Setting nstcalcenergy (100) equal to nstenergy (4) 61: +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (9 ms) +61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 61: Generated 2145 of the 2145 non-bonded parameter combinations -61: Generating 1-4 interactions: fudge = 0.5 61: +61: Generating 1-4 interactions: fudge = 0.5 61: Generated 2145 of the 2145 1-4 parameter combinations 61: 61: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' @@ -213271,23 +213439,23 @@ 61: 61: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 61: +61: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm +61: +61: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +61: +61: Note that mdrun will redetermine rlist based on the actual pair-list setup +61: 61: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 61: You are using a plain Coulomb cut-off, which might produce artifacts. 61: You might want to consider using PME electrostatics. 61: 61: 61: +61: This run will generate roughly 0 Mb of data +61: 61: There were 5 notes 61: 61: There was 1 warning -61: -61: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm -61: -61: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -61: -61: Note that mdrun will redetermine rlist based on the actual pair-list setup -61: -61: This run will generate roughly 0 Mb of data 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI process @@ -213302,12 +213470,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.002 0.001 191.7 +61: Time: 0.002 0.001 191.9 61: (ns/day) (hour/ns) -61: Performance: 704.274 0.034 +61: Performance: 695.266 0.035 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (8 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (9 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -213319,8 +213487,8 @@ 61: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 61: Setting nstcalcenergy (100) equal to nstenergy (4) 61: -61: Generating 1-4 interactions: fudge = 0.5 61: Generated 2145 of the 2145 non-bonded parameter combinations +61: Generating 1-4 interactions: fudge = 0.5 61: 61: Generated 2145 of the 2145 1-4 parameter combinations 61: @@ -213346,15 +213514,6 @@ 61: determining the Verlet buffer size 61: 61: -61: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -61: -61: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm -61: -61: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -61: -61: Note that mdrun will redetermine rlist based on the actual pair-list setup -61: -61: This run will generate roughly 0 Mb of data 61: 61: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 61: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -213365,6 +213524,15 @@ 61: There were 5 notes 61: 61: There was 1 warning +61: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +61: +61: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm +61: +61: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +61: +61: Note that mdrun will redetermine rlist based on the actual pair-list setup +61: +61: This run will generate roughly 0 Mb of data 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI process @@ -213379,9 +213547,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.002 0.001 193.1 +61: Time: 0.003 0.001 193.6 61: (ns/day) (hour/ns) -61: Performance: 626.126 0.038 +61: Performance: 577.562 0.042 61: 61: 61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (9 ms) @@ -213430,8 +213598,6 @@ 61: 61: Note that mdrun will redetermine rlist based on the actual pair-list setup 61: -61: This run will generate roughly 0 Mb of data -61: 61: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 61: You are using a plain Coulomb cut-off, which might produce artifacts. 61: You might want to consider using PME electrostatics. @@ -213441,6 +213607,8 @@ 61: There were 4 notes 61: 61: There was 1 warning +61: +61: This run will generate roughly 0 Mb of data 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Changing nstlist from 8 to 25, rlist from 0.747 to 0.875 61: @@ -213456,12 +213624,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.002 0.001 194.1 +61: Time: 0.003 0.001 193.8 61: (ns/day) (hour/ns) -61: Performance: 632.072 0.038 +61: Performance: 549.906 0.044 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (12 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_5_input.mdp]: @@ -213482,8 +213650,6 @@ 61: 61: turning H bonds into constraints... 61: -61: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -61: 61: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_5_input.mdp]: 61: There are 5 atoms that are fully frozen and part of COMM removal 61: group(s), removing these atoms from the COMM removal group(s) @@ -213497,12 +213663,16 @@ 61: 61: Number of degrees of freedom in T-Coupling group System is 25.50 61: +61: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +61: 61: Calculated rlist for 1x1 atom pair-list as 0.749 nm, buffer size 0.049 nm 61: 61: Set rlist, assuming 4x4 atom pair-list, to 0.747 nm, buffer size 0.047 nm 61: 61: Note that mdrun will redetermine rlist based on the actual pair-list setup 61: +61: This run will generate roughly 0 Mb of data +61: 61: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_5_input.mdp]: 61: You are using a plain Coulomb cut-off, which might produce artifacts. 61: You might want to consider using PME electrostatics. @@ -213512,8 +213682,6 @@ 61: There were 4 notes 61: 61: There was 1 warning -61: -61: This run will generate roughly 0 Mb of data 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Changing nstlist from 8 to 25, rlist from 0.747 to 0.875 61: @@ -213529,9 +213697,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.002 0.001 193.6 +61: Time: 0.003 0.001 193.8 61: (ns/day) (hour/ns) -61: Performance: 635.892 0.038 +61: Performance: 600.643 0.040 61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (10 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 61: @@ -213576,8 +213744,6 @@ 61: 61: Note that mdrun will redetermine rlist based on the actual pair-list setup 61: -61: This run will generate roughly 0 Mb of data -61: 61: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 61: You are using a plain Coulomb cut-off, which might produce artifacts. 61: You might want to consider using PME electrostatics. @@ -213587,6 +213753,8 @@ 61: There were 4 notes 61: 61: There was 1 warning +61: +61: This run will generate roughly 0 Mb of data 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 61: @@ -213602,12 +213770,12 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.002 0.001 193.2 +61: Time: 0.002 0.001 193.6 61: (ns/day) (hour/ns) -61: Performance: 715.396 0.034 +61: Performance: 652.168 0.037 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (10 ms) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (11 ms) 61: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -213619,8 +213787,8 @@ 61: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 61: Setting nstcalcenergy (100) equal to nstenergy (4) 61: -61: Generated 2145 of the 2145 non-bonded parameter combinations 61: Generating 1-4 interactions: fudge = 0.5 +61: Generated 2145 of the 2145 non-bonded parameter combinations 61: 61: Generated 2145 of the 2145 1-4 parameter combinations 61: @@ -213643,23 +213811,23 @@ 61: 61: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 61: +61: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +61: +61: Set rlist, assuming 4x4 atom pair-list, to 0.730 nm, buffer size 0.030 nm +61: +61: Note that mdrun will redetermine rlist based on the actual pair-list setup +61: 61: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 61: You are using a plain Coulomb cut-off, which might produce artifacts. 61: You might want to consider using PME electrostatics. 61: 61: 61: +61: This run will generate roughly 0 Mb of data +61: 61: There were 4 notes 61: 61: There was 1 warning -61: -61: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -61: -61: Set rlist, assuming 4x4 atom pair-list, to 0.730 nm, buffer size 0.030 nm -61: -61: Note that mdrun will redetermine rlist based on the actual pair-list setup -61: -61: This run will generate roughly 0 Mb of data 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 61: @@ -213675,13 +213843,13 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.002 0.001 192.7 +61: Time: 0.003 0.001 193.2 61: (ns/day) (hour/ns) -61: Performance: 691.727 0.035 +61: Performance: 580.853 0.041 61: 61: -61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (10 ms) -61: [----------] 8 tests from FreezeWorks/FreezeGroupTest (69 ms total) +61: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (11 ms) +61: [----------] 8 tests from FreezeWorks/FreezeGroupTest (73 ms total) 61: 61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -213695,14 +213863,14 @@ 61: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 61: Setting nstcalcenergy (100) equal to nstenergy (4) 61: -61: Generating 1-4 interactions: fudge = 0.5 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Generated 3 of the 3 1-4 parameter combinations +61: Generating 1-4 interactions: fudge = 0.5 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -1073743377 +61: Setting gen_seed to -859046419 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -213711,9 +213879,9 @@ 61: Net Acceleration in Y direction, will not be corrected 61: Net Acceleration in Z direction, will not be corrected 61: -61: There were 2 notes -61: 61: This run will generate roughly 0 Mb of data +61: +61: There were 2 notes 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI process @@ -213728,9 +213896,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.002 0.001 191.2 +61: Time: 0.002 0.001 192.3 61: (ns/day) (hour/ns) -61: Performance: 1945.417 0.012 +61: Performance: 1684.219 0.014 61: 61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms) 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 @@ -213745,13 +213913,13 @@ 61: Setting nstcalcenergy (100) equal to nstenergy (4) 61: 61: Generated 3 of the 3 non-bonded parameter combinations +61: Generating 1-4 interactions: fudge = 0.5 61: 61: Generated 3 of the 3 1-4 parameter combinations -61: Generating 1-4 interactions: fudge = 0.5 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -1696629905 +61: Setting gen_seed to 1173202935 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -213777,9 +213945,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.001 0.001 191.2 +61: Time: 0.001 0.001 190.9 61: (ns/day) (hour/ns) -61: Performance: 1990.535 0.012 +61: Performance: 1989.927 0.012 61: 61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms) 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 @@ -213793,14 +213961,14 @@ 61: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 61: Setting nstcalcenergy (100) equal to nstenergy (4) 61: +61: Generating 1-4 interactions: fudge = 0.5 61: Generated 3 of the 3 non-bonded parameter combinations 61: 61: Generated 3 of the 3 1-4 parameter combinations -61: Generating 1-4 interactions: fudge = 0.5 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -540198102 +61: Setting gen_seed to -273154227 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -213824,13 +213992,13 @@ 61: 8 steps, 0.0 ps. 61: 61: Writing final coordinates. +61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms) 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.002 0.001 192.5 +61: Time: 0.002 0.001 192.4 61: (ns/day) (hour/ns) -61: Performance: 1778.833 0.013 +61: Performance: 1559.403 0.015 61: -61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms) 61: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -213843,13 +214011,13 @@ 61: Setting nstcalcenergy (100) equal to nstenergy (4) 61: 61: Generated 3 of the 3 non-bonded parameter combinations +61: Generating 1-4 interactions: fudge = 0.5 61: 61: Generated 3 of the 3 1-4 parameter combinations -61: Generating 1-4 interactions: fudge = 0.5 61: 61: Excluding 2 bonded neighbours molecule type 'SOL' 61: -61: Setting gen_seed to -1175618098 +61: Setting gen_seed to -11051 61: 61: Velocities were taken from a Maxwell distribution at 0 K 61: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -213858,8 +214026,8 @@ 61: Net Acceleration in Y direction, will not be corrected 61: Net Acceleration in Z direction, will not be corrected 61: -61: There were 2 notes 61: +61: There were 2 notes 61: This run will generate roughly 0 Mb of data 61: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 61: Can not increase nstlist because verlet-buffer-tolerance is not set or used @@ -213875,19 +214043,19 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.002 0.001 192.1 +61: Time: 0.002 0.001 192.7 61: (ns/day) (hour/ns) -61: Performance: 1760.114 0.014 +61: Performance: 1609.818 0.015 61: 61: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms) -61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (17 ms total) +61: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (18 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 22 tests from 6 test suites ran. (25034 ms total) +61: [==========] 22 tests from 6 test suites ran. (23765 ms total) 61: [ PASSED ] 21 tests. 61: [ SKIPPED ] 1 test, listed below: 61: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -61/81 Test #61: MdrunTestsOneRank .............................. Passed 25.19 sec +61/81 Test #61: MdrunTestsOneRank .............................. Passed 23.89 sec test 62 Start 62: MdrunTestsTwoRanks @@ -213898,7 +214066,7 @@ 62: [----------] Global test environment set-up. 62: [----------] 1 test from CompelTest 62: [ RUN ] CompelTest.SwapCanRun -62: Setting the LD random seed to -33595649 +62: Setting the LD random seed to -176754697 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: Generating 1-4 interactions: fudge = 0.5 @@ -213937,6 +214105,12 @@ 62: 62: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 62: +62: Calculated rlist for 1x1 atom pair-list as 1.314 nm, buffer size 0.314 nm +62: +62: Set rlist, assuming 4x4 atom pair-list, to 1.260 nm, buffer size 0.260 nm +62: +62: Note that mdrun will redetermine rlist based on the actual pair-list setup +62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 62: Removing center of mass motion in the presence of position restraints 62: might cause artifacts. When you are using position restraints to @@ -213949,15 +214123,9 @@ 62: 62: 62: -62: There were 2 notes -62: -62: Calculated rlist for 1x1 atom pair-list as 1.314 nm, buffer size 0.314 nm -62: -62: Set rlist, assuming 4x4 atom pair-list, to 1.260 nm, buffer size 0.260 nm -62: -62: Note that mdrun will redetermine rlist based on the actual pair-list setup -62: 62: This run will generate roughly 1 Mb of data +62: +62: There were 2 notes 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 62: Using 2 MPI processes 62: @@ -213979,7 +214147,7 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 1.4%. +62: Average load imbalance: 1.2%. 62: The balanceable part of the MD step is 22%, load imbalance is computed from this. 62: Part of the total run time spent waiting due to load imbalance: 0.3%. 62: @@ -213989,9 +214157,9 @@ 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.373 0.093 399.6 +62: Time: 0.375 0.094 399.6 62: (ns/day) (hour/ns) -62: Performance: 13.897 1.727 +62: Performance: 13.817 1.737 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 62: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 62: @@ -214016,11 +214184,11 @@ 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.263 0.066 399.5 +62: Time: 0.265 0.066 399.5 62: (ns/day) (hour/ns) -62: Performance: 19.680 1.219 -62: [ OK ] CompelTest.SwapCanRun (447 ms) -62: [----------] 1 test from CompelTest (447 ms total) +62: Performance: 19.554 1.227 +62: [ OK ] CompelTest.SwapCanRun (432 ms) +62: [----------] 1 test from CompelTest (432 ms total) 62: 62: [----------] 6 tests from BondedInteractionsTest 62: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -214029,12 +214197,14 @@ 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: -62: Setting the LD random seed to 670340087 +62: Setting the LD random seed to -1711278081 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'butane' 62: +62: This run will generate roughly 0 Mb of data +62: 62: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 62: In moleculetype 'butane' 2 atoms are not bound by a potential or 62: constraint to any other atom in the same moleculetype. Although @@ -214050,8 +214220,6 @@ 62: buffer of 10%. Check your energy drift! 62: 62: -62: This run will generate roughly 0 Mb of data -62: 62: There were 3 notes 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 62: Can not increase nstlist because an NVE ensemble is used @@ -214064,32 +214232,24 @@ 62: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/butane1.gro' 62: 62: Reading frames from gro file 'A single butane', 4 atoms. -62: Reading frame 0 time 0.000 Last frame 0 time 0.000 +62: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) +62: [ RUN ] BondedInteractionsTest.TabulatedBondWorks +62: Last frame 0 time 0.000 62: -62: NOTE: 18 % of the run time was spent in domain decomposition, +62: NOTE: 29 % of the run time was spent in domain decomposition, 62: 12 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 8 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 378.3 +62: Time: 0.001 0.000 378.5 62: (ns/day) (hour/ns) -62: Performance: 285.232 0.084 -62: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) -62: [ RUN ] BondedInteractionsTest.TabulatedBondWorks -62: Setting the LD random seed to 2110757742 +62: Performance: 268.933 0.089 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: -62: Generated 3 of the 3 non-bonded parameter combinations -62: -62: Excluding 3 bonded neighbours molecule type 'butane' -62: 62: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 62: In moleculetype 'butane' 2 atoms are not bound by a potential or 62: constraint to any other atom in the same moleculetype. Although @@ -214106,10 +214266,15 @@ 62: 62: 62: There were 3 notes -62: -62: This run will generate roughly 0 Mb of data 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 62: Can not increase nstlist because an NVE ensemble is used +62: Setting the LD random seed to 1023137395 +62: +62: Generated 3 of the 3 non-bonded parameter combinations +62: +62: Excluding 3 bonded neighbours molecule type 'butane' +62: +62: This run will generate roughly 0 Mb of data 62: Using 2 MPI processes 62: 62: Non-default thread affinity set, disabling internal thread affinity @@ -214121,27 +214286,20 @@ 62: Reading frames from gro file 'A single butane', 4 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 20 % of the run time was spent in domain decomposition, -62: 13 % of the run time was spent in pair search, +62: NOTE: 26 % of the run time was spent in domain decomposition, +62: 10 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 376.5 +62: Time: 0.002 0.000 380.4 62: (ns/day) (hour/ns) -62: Performance: 304.017 0.079 -62: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) -62: [ RUN ] BondedInteractionsTest.NormalAngleWorks -62: Setting the LD random seed to 1941962430 +62: Performance: 203.760 0.118 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: 62: -62: Generated 3 of the 3 non-bonded parameter combinations -62: -62: Excluding 3 bonded neighbours molecule type 'butane' -62: 62: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 62: In moleculetype 'butane' 4 atoms are not bound by a potential or 62: constraint to any other atom in the same moleculetype. Although @@ -214158,8 +214316,6 @@ 62: 62: 62: There were 3 notes -62: -62: This run will generate roughly 0 Mb of data 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 2 MPI processes @@ -214168,27 +214324,36 @@ 62: 62: Using 2 OpenMP threads per MPI process 62: +62: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) +62: [ RUN ] BondedInteractionsTest.NormalAngleWorks +62: Setting the LD random seed to -68296713 +62: +62: Generated 3 of the 3 non-bonded parameter combinations +62: +62: Excluding 3 bonded neighbours molecule type 'butane' +62: +62: This run will generate roughly 0 Mb of data 62: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/butane1.gro' 62: 62: Reading frames from gro file 'A single butane', 4 atoms. -62: Reading frame 0 time 0.000 Last frame 0 time 0.000 +62: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.NormalAngleWorks (3 ms) +62: Last frame 0 time 0.000 62: -62: NOTE: 19 % of the run time was spent in domain decomposition, -62: 13 % of the run time was spent in pair search, +62: NOTE: 26 % of the run time was spent in domain decomposition, +62: 12 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 377.8 +62: Time: 0.001 0.000 377.0 62: (ns/day) (hour/ns) -62: Performance: 308.809 0.078 -62: [ OK ] BondedInteractionsTest.NormalAngleWorks (3 ms) +62: Performance: 265.680 0.090 62: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks +62: Setting the LD random seed to -1839623 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: -62: Setting the LD random seed to 267623927 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -214223,32 +214388,30 @@ 62: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/butane1.gro' 62: 62: Reading frames from gro file 'A single butane', 4 atoms. -62: Reading frame 0 time 0.000 Last frame 0 time 0.000 +62: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) +62: Last frame 0 time 0.000 62: -62: NOTE: 19 % of the run time was spent in domain decomposition, +62: NOTE: 29 % of the run time was spent in domain decomposition, 62: 13 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 6 % of the run time was spent communicating energies, -62: you might want to increase some nst* mdp options -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 377.4 +62: Time: 0.001 0.000 377.8 62: (ns/day) (hour/ns) -62: Performance: 301.237 0.080 -62: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) +62: Performance: 266.462 0.090 62: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: -62: Setting the LD random seed to -843087873 +62: Setting the LD random seed to -229150849 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'butane' 62: +62: 62: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 62: In moleculetype 'butane' 4 atoms are not bound by a potential or 62: constraint to any other atom in the same moleculetype. Although @@ -214263,10 +214426,9 @@ 62: NVE simulation with an initial temperature of zero: will use a Verlet 62: buffer of 10%. Check your energy drift! 62: +62: This run will generate roughly 0 Mb of data 62: 62: There were 3 notes -62: -62: This run will generate roughly 0 Mb of data 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 2 MPI processes @@ -214280,25 +214442,25 @@ 62: Reading frames from gro file 'A single butane', 4 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 18 % of the run time was spent in domain decomposition, -62: 13 % of the run time was spent in pair search, +62: NOTE: 24 % of the run time was spent in domain decomposition, +62: 9 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 5 % of the run time was spent communicating energies, +62: NOTE: 13 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 377.3 +62: Time: 0.002 0.000 382.8 62: (ns/day) (hour/ns) -62: Performance: 284.226 0.084 -62: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) +62: Performance: 207.791 0.116 +62: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) 62: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 62: For a correct single-point energy evaluation with nsteps = 0, use 62: continuation = yes to avoid constraining the input coordinates. 62: -62: Setting the LD random seed to -4212947 +62: Setting the LD random seed to 2012872063 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: @@ -214333,36 +214495,36 @@ 62: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/butane1.gro' 62: 62: Reading frames from gro file 'A single butane', 4 atoms. -62: Reading frame 0 time 0.000 Last frame 0 time 0.000 +62: Reading frame 0 time 0.000 [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) +62: Last frame 0 time 0.000 62: -62: NOTE: 18 % of the run time was spent in domain decomposition, -62: 12 % of the run time was spent in pair search, +62: NOTE: 27 % of the run time was spent in domain decomposition, +62: 10 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 378.5 +62: Time: 0.001 0.000 379.1 62: (ns/day) (hour/ns) -62: Performance: 284.003 0.085 -62: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) -62: [----------] 6 tests from BondedInteractionsTest (24 ms total) +62: Performance: 222.802 0.108 +62: [----------] 6 tests from BondedInteractionsTest (27 ms total) 62: 62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 -62: Setting the LD random seed to -18941049 -62: Generating 1-4 interactions: fudge = 0.5 +62: Setting the LD random seed to -881918085 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations +62: Generating 1-4 interactions: fudge = 0.5 62: -62: Generated 2211 of the 2211 1-4 parameter combinations +62: NOTE 1 [file ala.top, line 256]: +62: For energy conservation with LINCS, lincs_iter should be 2 or larger. 62: -62: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 62: -62: turning H bonds into constraints... 62: -62: NOTE 1 [file ala.top, line 256]: -62: For energy conservation with LINCS, lincs_iter should be 2 or larger. +62: Generated 2211 of the 2211 1-4 parameter combinations 62: +62: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 62: +62: turning H bonds into constraints... 62: Number of degrees of freedom in T-Coupling group rest is 54.00 62: 62: The largest distance between excluded atoms is 0.384 nm @@ -214393,32 +214555,17 @@ 62: 4 steps, 0.0 ps. 62: 62: Writing final coordinates. -62: Setting the LD random seed to -726893721 62: -62: NOTE: 6 % of the run time was spent communicating energies, +62: NOTE: 11 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.127 0.032 399.0 +62: Time: 0.010 0.002 390.3 62: (ns/day) (hour/ns) -62: Performance: 13.528 1.774 +62: Performance: 176.284 0.136 +62: Setting the LD random seed to 766737263 62: Generating 1-4 interactions: fudge = 0.5 62: -62: NOTE 1 [file ala.top, line 256]: -62: For energy conservation with LINCS, lincs_iter should be 2 or larger. -62: -62: -62: Number of degrees of freedom in T-Coupling group rest is 54.00 -62: -62: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: -62: The optimal PME mesh load for parallel simulations is below 0.5 -62: and for highly parallel simulations between 0.25 and 0.33, -62: for higher performance, increase the cut-off and the PME grid spacing. -62: -62: -62: -62: There were 2 notes -62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: 62: Generated 2211 of the 2211 1-4 parameter combinations @@ -214427,13 +214574,28 @@ 62: 62: turning H bonds into constraints... 62: +62: NOTE 1 [file ala.top, line 256]: +62: For energy conservation with LINCS, lincs_iter should be 2 or larger. +62: +62: +62: Number of degrees of freedom in T-Coupling group rest is 54.00 +62: 62: The largest distance between excluded atoms is 0.384 nm 62: Calculating fourier grid dimensions for X Y Z 62: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 62: 62: Estimate for the relative computational load of the PME mesh part: 0.95 62: +62: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: +62: The optimal PME mesh load for parallel simulations is below 0.5 +62: and for highly parallel simulations between 0.25 and 0.33, +62: for higher performance, increase the cut-off and the PME grid spacing. +62: +62: +62: 62: This run will generate roughly 0 Mb of data +62: +62: There were 2 notes 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 2 MPI processes @@ -214446,32 +214608,31 @@ 62: 4 steps, 0.0 ps. 62: 62: Writing final coordinates. -62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 62: -62: -62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 62: NOTE: 14 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.009 0.002 389.6 +62: Time: 0.008 0.002 388.5 62: (ns/day) (hour/ns) -62: Performance: 193.884 0.124 +62: Performance: 206.689 0.116 +62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) +62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) +62: trr version: GMX_trn_file (single precision) +62: 62: 62: +62: +62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Generating 1-4 interactions: fudge = 0.5 -62: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (28948 ms) +62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23172 ms) 62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 -62: Setting the LD random seed to -1745110867 +62: Setting the LD random seed to -402672769 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -214481,18 +214642,20 @@ 62: 62: turning H bonds into constraints... 62: -62: NOTE 1 [file ala.top, line 256]: -62: For energy conservation with LINCS, lincs_iter should be 2 or larger. -62: -62: -62: Number of degrees of freedom in T-Coupling group rest is 54.00 -62: 62: The largest distance between excluded atoms is 0.384 nm 62: Calculating fourier grid dimensions for X Y Z 62: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 62: 62: Estimate for the relative computational load of the PME mesh part: 0.95 62: +62: This run will generate roughly 0 Mb of data +62: Generating 1-4 interactions: fudge = 0.5 +62: +62: NOTE 1 [file ala.top, line 256]: +62: For energy conservation with LINCS, lincs_iter should be 2 or larger. +62: +62: +62: Number of degrees of freedom in T-Coupling group rest is 54.00 62: 62: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 62: The optimal PME mesh load for parallel simulations is below 0.5 @@ -214500,7 +214663,6 @@ 62: for higher performance, increase the cut-off and the PME grid spacing. 62: 62: -62: This run will generate roughly 0 Mb of data 62: 62: There were 2 notes 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -214515,15 +214677,15 @@ 62: 4 steps, 0.0 ps. 62: 62: Writing final coordinates. +62: Setting the LD random seed to -344219 62: 62: NOTE: 12 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.011 0.003 390.9 +62: Time: 0.010 0.003 390.0 62: (ns/day) (hour/ns) -62: Performance: 154.405 0.155 -62: Setting the LD random seed to -208351234 +62: Performance: 170.712 0.141 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: Generating 1-4 interactions: fudge = 0.5 @@ -214538,7 +214700,6 @@ 62: For energy conservation with LINCS, lincs_iter should be 2 or larger. 62: 62: -62: Number of degrees of freedom in T-Coupling group rest is 54.00 62: 62: The largest distance between excluded atoms is 0.384 nm 62: Calculating fourier grid dimensions for X Y Z @@ -214546,6 +214707,8 @@ 62: 62: Estimate for the relative computational load of the PME mesh part: 0.95 62: +62: This run will generate roughly 0 Mb of data +62: Number of degrees of freedom in T-Coupling group rest is 54.00 62: 62: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 62: The optimal PME mesh load for parallel simulations is below 0.5 @@ -214553,7 +214716,6 @@ 62: for higher performance, increase the cut-off and the PME grid spacing. 62: 62: -62: This run will generate roughly 0 Mb of data 62: 62: There were 2 notes 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -214570,7 +214732,10 @@ 62: 4 steps, 0.0 ps. 62: 62: Writing final coordinates. -62: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (61 ms) +62: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (25 ms) +62: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23198 ms total) +62: +62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 @@ -214578,45 +214743,38 @@ 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 -62: NOTE: 10 % of the run time was spent in domain decomposition, -62: 2 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) -62: 62: NOTE: 15 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.009 0.002 388.8 +62: Time: 0.008 0.002 388.2 62: (ns/day) (hour/ns) -62: Performance: 191.436 0.125 +62: Performance: 200.647 0.120 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 62: 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (29010 ms total) -62: -62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest -62: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 -62: Setting the LD random seed to -1077944465 +62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 +62: Setting the LD random seed to -604053767 +62: Generating 1-4 interactions: fudge = 0.5 62: 62: Generated 3 of the 3 non-bonded parameter combinations 62: -62: Generating 1-4 interactions: fudge = 0.5 62: Generated 3 of the 3 1-4 parameter combinations 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: turning H bonds into constraints... +62: +62: This run will generate roughly 0 Mb of data 62: Pull group 1 'FirstWaterMolecule' has 3 atoms 62: Pull group 2 'SecondWaterMolecule' has 3 atoms 62: Number of degrees of freedom in T-Coupling group rest is 9.00 -62: 62: Pull group natoms pbc atom distance at start reference at t=0 62: 1 3 2 62: 2 3 5 1.112 nm 1.000 nm -62: This run will generate roughly 0 Mb of data 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 2 MPI processes @@ -214629,24 +214787,20 @@ 62: 4 steps, 0.0 ps. 62: 62: Writing final coordinates. -62: Setting the LD random seed to -44565525 -62: -62: NOTE: 13 % of the run time was spent in domain decomposition, -62: 3 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: NOTE: 24 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.005 0.001 377.8 +62: Time: 0.004 0.001 361.6 62: (ns/day) (hour/ns) -62: Performance: 359.049 0.067 +62: Performance: 402.072 0.060 +62: Setting the LD random seed to -1627553801 62: 62: Generated 3 of the 3 non-bonded parameter combinations -62: Generating 1-4 interactions: fudge = 0.5 62: 62: Generated 3 of the 3 1-4 parameter combinations +62: Generating 1-4 interactions: fudge = 0.5 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: @@ -214654,10 +214808,10 @@ 62: Pull group 1 'FirstWaterMolecule' has 3 atoms 62: Pull group 2 'SecondWaterMolecule' has 3 atoms 62: Number of degrees of freedom in T-Coupling group rest is 9.00 -62: 62: Pull group natoms pbc atom distance at start reference at t=0 62: 1 3 2 62: 2 3 5 1.112 nm 1.000 nm +62: 62: This run will generate roughly 0 Mb of data 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 62: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -214675,36 +214829,33 @@ 62: Writing final coordinates. 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 -62: NOTE: 22 % of the run time was spent in domain decomposition, +62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +62: +62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +62: NOTE: 10 % of the run time was spent in domain decomposition, 62: 3 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 23 % of the run time was spent communicating energies, +62: NOTE: 25 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.005 0.001 380.8 +62: Time: 0.005 0.001 377.5 62: (ns/day) (hour/ns) -62: Performance: 311.464 0.077 -62: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 -62: +62: Performance: 357.138 0.067 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 62: 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 62: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (15 ms) -62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (15 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (12 ms) +62: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (12 ms total) 62: 62: [----------] 8 tests from FreezeWorks/FreezeGroupTest 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 -62: Generated 2145 of the 2145 non-bonded parameter combinations -62: -62: Generated 2145 of the 2145 1-4 parameter combinations 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 62: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -214715,18 +214866,15 @@ 62: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 62: Setting nstcalcenergy (100) equal to nstenergy (4) 62: +62: Generated 2145 of the 2145 non-bonded parameter combinations +62: +62: Generated 2145 of the 2145 1-4 parameter combinations 62: Generating 1-4 interactions: fudge = 0.5 62: 62: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 62: 62: turning H bonds into constraints... 62: -62: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -62: -62: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm -62: -62: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -62: 62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 62: There are 5 atoms that are fully frozen and part of COMM removal @@ -214745,14 +214893,20 @@ 62: NVE simulation: will use the initial temperature of 318.937 K for 62: determining the Verlet buffer size 62: +62: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +62: +62: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm +62: +62: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +62: 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: +62: 62: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: -62: 62: This run will generate roughly 0 Mb of data 62: 62: There were 5 notes @@ -214776,12 +214930,12 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 3.4%. -62: The balanceable part of the MD step is 50%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 1.7%. +62: Average load imbalance: 4.8%. +62: The balanceable part of the MD step is 59%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 2.8%. 62: 62: -62: NOTE: 17 % of the run time was spent in domain decomposition, +62: NOTE: 13 % of the run time was spent in domain decomposition, 62: 4 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: @@ -214789,12 +214943,12 @@ 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.007 0.002 385.7 +62: Time: 0.006 0.002 384.0 62: (ns/day) (hour/ns) -62: Performance: 437.051 0.055 +62: Performance: 489.897 0.049 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (11 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (10 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -214815,7 +214969,6 @@ 62: 62: turning H bonds into constraints... 62: -62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 62: There are 5 atoms that are fully frozen and part of COMM removal 62: group(s), removing these atoms from the COMM removal group(s) @@ -214833,6 +214986,7 @@ 62: NVE simulation: will use the initial temperature of 318.937 K for 62: determining the Verlet buffer size 62: +62: 62: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 62: 62: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm @@ -214864,31 +215018,31 @@ 62: 8 steps, 0.0 ps. 62: 62: Writing final coordinates. +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (11 ms) +62: +62: 62: 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 4.1%. -62: The balanceable part of the MD step is 54%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 2.2%. +62: Average load imbalance: 3.2%. +62: The balanceable part of the MD step is 60%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 1.9%. 62: 62: -62: NOTE: 16 % of the run time was spent in domain decomposition, +62: NOTE: 13 % of the run time was spent in domain decomposition, 62: 4 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 18 % of the run time was spent communicating energies, +62: NOTE: 19 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.007 0.002 384.7 +62: Time: 0.007 0.002 378.3 62: (ns/day) (hour/ns) -62: Performance: 456.791 0.053 -62: +62: Performance: 439.376 0.055 62: 62: -62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (11 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -214958,34 +215112,35 @@ 62: 8 steps, 0.0 ps. 62: 62: Writing final coordinates. +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (12 ms) 62: 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 4.0%. -62: The balanceable part of the MD step is 58%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 2.3%. +62: Average load imbalance: 0.1%. +62: The balanceable part of the MD step is 61%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.1%. 62: 62: -62: NOTE: 14 % of the run time was spent in domain decomposition, +62: NOTE: 13 % of the run time was spent in domain decomposition, 62: 4 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 20 % of the run time was spent communicating energies, +62: NOTE: 19 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.007 0.002 386.6 +62: Time: 0.007 0.002 386.1 62: (ns/day) (hour/ns) -62: Performance: 417.364 0.058 +62: Performance: 416.511 0.058 62: 62: 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (11 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 62: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (0 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 +62: Generated 2145 of the 2145 non-bonded parameter combinations 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 62: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -214996,9 +215151,8 @@ 62: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 62: Setting nstcalcenergy (100) equal to nstenergy (4) 62: -62: Generated 2145 of the 2145 non-bonded parameter combinations -62: Generating 1-4 interactions: fudge = 0.5 62: +62: Generating 1-4 interactions: fudge = 0.5 62: Generated 2145 of the 2145 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' @@ -215026,12 +215180,12 @@ 62: 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: +62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: -62: 62: This run will generate roughly 0 Mb of data 62: 62: There were 4 notes @@ -215053,16 +215207,16 @@ 62: 62: 62: -62: NOTE: 18 % of the run time was spent communicating energies, +62: NOTE: 19 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.007 0.002 386.7 +62: Time: 0.007 0.002 384.6 62: (ns/day) (hour/ns) -62: Performance: 441.428 0.054 -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (13 ms) +62: Performance: 437.755 0.055 62: 62: +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (12 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_5_input.mdp]: @@ -215076,13 +215230,15 @@ 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: -62: Generating 1-4 interactions: fudge = 0.5 62: Generated 2145 of the 2145 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 62: 62: turning H bonds into constraints... 62: +62: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +62: Generating 1-4 interactions: fudge = 0.5 +62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_5_input.mdp]: 62: There are 5 atoms that are fully frozen and part of COMM removal 62: group(s), removing these atoms from the COMM removal group(s) @@ -215096,22 +215252,12 @@ 62: 62: Number of degrees of freedom in T-Coupling group System is 25.50 62: -62: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -62: -62: Calculated rlist for 1x1 atom pair-list as 0.749 nm, buffer size 0.049 nm -62: -62: Set rlist, assuming 4x4 atom pair-list, to 0.747 nm, buffer size 0.047 nm -62: -62: Note that mdrun will redetermine rlist based on the actual pair-list setup -62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_5_input.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: 62: -62: This run will generate roughly 0 Mb of data -62: 62: There were 4 notes 62: 62: There was 1 warning @@ -215124,25 +215270,32 @@ 62: 62: Using 2 OpenMP threads per MPI process 62: +62: +62: Calculated rlist for 1x1 atom pair-list as 0.749 nm, buffer size 0.049 nm +62: +62: Set rlist, assuming 4x4 atom pair-list, to 0.747 nm, buffer size 0.047 nm +62: +62: Note that mdrun will redetermine rlist based on the actual pair-list setup +62: +62: This run will generate roughly 0 Mb of data 62: starting mdrun 'Alanine-dipeptide' 62: 8 steps, 0.0 ps. 62: 62: Writing final coordinates. 62: -62: NOTE: 17 % of the run time was spent communicating energies, +62: NOTE: 18 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.008 0.002 387.7 +62: Time: 0.007 0.002 386.9 62: (ns/day) (hour/ns) -62: Performance: 391.747 0.061 +62: Performance: 430.361 0.056 62: 62: 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (13 ms) +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (11 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 -62: Generated 2145 of the 2145 non-bonded parameter combinations 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 62: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -215153,8 +215306,9 @@ 62: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 62: Setting nstcalcenergy (100) equal to nstenergy (4) 62: -62: +62: Generated 2145 of the 2145 non-bonded parameter combinations 62: Generating 1-4 interactions: fudge = 0.5 +62: 62: Generated 2145 of the 2145 1-4 parameter combinations 62: 62: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' @@ -215182,12 +215336,12 @@ 62: 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: -62: 62: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 62: You are using a plain Coulomb cut-off, which might produce artifacts. 62: You might want to consider using PME electrostatics. 62: 62: +62: 62: This run will generate roughly 0 Mb of data 62: 62: There were 4 notes @@ -215206,23 +215360,19 @@ 62: 8 steps, 0.0 ps. 62: 62: Writing final coordinates. -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (14 ms) -62: 62: -62: -62: NOTE: 11 % of the run time was spent in domain decomposition, -62: 2 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) -62: -62: NOTE: 18 % of the run time was spent communicating energies, +62: NOTE: 19 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.007 0.002 385.1 +62: Time: 0.006 0.001 383.5 62: (ns/day) (hour/ns) -62: Performance: 457.112 0.053 +62: Performance: 540.922 0.044 62: 62: +62: +62: +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (12 ms) 62: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -215234,8 +215384,15 @@ 62: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 62: Setting nstcalcenergy (100) equal to nstenergy (4) 62: +62: Generated 2145 of the 2145 non-bonded parameter combinations 62: Generating 1-4 interactions: fudge = 0.5 62: +62: Generated 2145 of the 2145 1-4 parameter combinations +62: +62: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +62: +62: turning H bonds into constraints... +62: 62: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 62: There are 5 atoms that are fully frozen and part of COMM removal 62: group(s), removing these atoms from the COMM removal group(s) @@ -215249,23 +215406,6 @@ 62: 62: Number of degrees of freedom in T-Coupling group System is 25.50 62: -62: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: -62: You are using a plain Coulomb cut-off, which might produce artifacts. -62: You might want to consider using PME electrostatics. -62: -62: -62: -62: There were 4 notes -62: -62: There was 1 warning -62: Generated 2145 of the 2145 non-bonded parameter combinations -62: -62: Generated 2145 of the 2145 1-4 parameter combinations -62: -62: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -62: -62: turning H bonds into constraints... -62: 62: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 62: 62: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm @@ -215274,7 +215414,17 @@ 62: 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: +62: +62: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: +62: You are using a plain Coulomb cut-off, which might produce artifacts. +62: You might want to consider using PME electrostatics. +62: +62: 62: This run will generate roughly 0 Mb of data +62: +62: There were 4 notes +62: +62: There was 1 warning 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 62: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 62: @@ -215288,27 +215438,24 @@ 62: 8 steps, 0.0 ps. 62: 62: Writing final coordinates. +62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (12 ms) 62: -62: NOTE: 11 % of the run time was spent in domain decomposition, -62: 3 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 19 % of the run time was spent communicating energies, +62: +62: NOTE: 18 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.006 0.002 378.9 +62: Time: 0.006 0.001 383.0 62: (ns/day) (hour/ns) -62: Performance: 482.862 0.050 -62: -62: +62: Performance: 520.880 0.046 62: 62: -62: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (12 ms) -62: [----------] 8 tests from FreezeWorks/FreezeGroupTest (91 ms total) +62: [----------] 8 tests from FreezeWorks/FreezeGroupTest (85 ms total) 62: 62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 +62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 62: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -215319,14 +215466,13 @@ 62: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 62: Setting nstcalcenergy (100) equal to nstenergy (4) 62: -62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: Generating 1-4 interactions: fudge = 0.5 62: Generated 3 of the 3 1-4 parameter combinations 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -269501970 +62: Setting gen_seed to 2145213247 62: 62: Velocities were taken from a Maxwell distribution at 0 K 62: @@ -215354,27 +215500,26 @@ 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 0.4%. -62: The balanceable part of the MD step is 50%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 0.2%. +62: Average load imbalance: 0.6%. +62: The balanceable part of the MD step is 54%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 0.3%. 62: 62: -62: NOTE: 17 % of the run time was spent in domain decomposition, +62: NOTE: 15 % of the run time was spent in domain decomposition, 62: 5 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 20 % of the run time was spent communicating energies, +62: NOTE: 19 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.005 0.001 382.1 +62: Time: 0.005 0.001 378.4 62: (ns/day) (hour/ns) -62: Performance: 1190.542 0.020 +62: Performance: 1201.950 0.020 62: 62: 62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (6 ms) 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 -62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 62: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -215385,21 +215530,22 @@ 62: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 62: Setting nstcalcenergy (100) equal to nstenergy (4) 62: -62: Generating 1-4 interactions: fudge = 0.5 +62: Generated 3 of the 3 non-bonded parameter combinations 62: +62: Generating 1-4 interactions: fudge = 0.5 62: Generated 3 of the 3 1-4 parameter combinations 62: 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: -62: Setting gen_seed to -67666465 +62: Setting gen_seed to -2416675 62: 62: Velocities were taken from a Maxwell distribution at 0 K +62: 62: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 62: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 62: Net Acceleration in X direction, will not be corrected 62: Net Acceleration in Y direction, will not be corrected 62: Net Acceleration in Z direction, will not be corrected -62: 62: This run will generate roughly 0 Mb of data 62: 62: There were 2 notes @@ -215417,29 +215563,34 @@ 62: Writing final coordinates. 62: 62: -62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 0.4%. -62: The balanceable part of the MD step is 51%, load imbalance is computed from this. +62: Average load imbalance: 0.3%. +62: The balanceable part of the MD step is 60%, load imbalance is computed from this. 62: Part of the total run time spent waiting due to load imbalance: 0.2%. 62: 62: -62: NOTE: 16 % of the run time was spent in domain decomposition, -62: 5 % of the run time was spent in pair search, +62: NOTE: 13 % of the run time was spent in domain decomposition, +62: 7 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 21 % of the run time was spent communicating energies, +62: NOTE: 18 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.005 0.001 382.1 +62: Time: 0.005 0.001 382.5 62: (ns/day) (hour/ns) -62: Performance: 1143.881 0.021 +62: Performance: 1312.339 0.018 62: 62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (6 ms) 62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 62: +62: Generated 3 of the 3 non-bonded parameter combinations +62: +62: Generated 3 of the 3 1-4 parameter combinations +62: +62: Excluding 2 bonded neighbours molecule type 'SOL' +62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 62: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 62: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -215449,25 +215600,20 @@ 62: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 62: Setting nstcalcenergy (100) equal to nstenergy (4) 62: -62: Generated 3 of the 3 non-bonded parameter combinations -62: 62: Generating 1-4 interactions: fudge = 0.5 -62: Generated 3 of the 3 1-4 parameter combinations -62: -62: Excluding 2 bonded neighbours molecule type 'SOL' -62: -62: Setting gen_seed to 2013001471 -62: -62: Velocities were taken from a Maxwell distribution at 0 K 62: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 62: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 62: Net Acceleration in X direction, will not be corrected 62: Net Acceleration in Y direction, will not be corrected 62: Net Acceleration in Z direction, will not be corrected 62: -62: This run will generate roughly 0 Mb of data -62: 62: There were 2 notes +62: +62: Setting gen_seed to 1593749438 +62: +62: Velocities were taken from a Maxwell distribution at 0 K +62: +62: This run will generate roughly 0 Mb of data 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 2 MPI processes @@ -215480,31 +215626,27 @@ 62: 8 steps, 0.0 ps. 62: 62: Writing final coordinates. -62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (6 ms) -62: 62: 62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 0.3%. -62: The balanceable part of the MD step is 55%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 0.2%. +62: Average load imbalance: 5.0%. +62: The balanceable part of the MD step is 58%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 2.9%. 62: 62: -62: NOTE: 15 % of the run time was spent in domain decomposition, -62: 4 % of the run time was spent in pair search, +62: NOTE: 13 % of the run time was spent in domain decomposition, +62: 6 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 19 % of the run time was spent communicating energies, +62: NOTE: 17 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.006 0.001 383.5 +62: Time: 0.005 0.001 384.3 62: (ns/day) (hour/ns) -62: Performance: 1076.222 0.022 +62: Performance: 1116.662 0.021 62: -62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 -62: Generated 3 of the 3 non-bonded parameter combinations 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 62: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -215515,23 +215657,13 @@ 62: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 62: Setting nstcalcenergy (100) equal to nstenergy (4) 62: -62: 62: Generating 1-4 interactions: fudge = 0.5 -62: Generated 3 of the 3 1-4 parameter combinations -62: -62: Excluding 2 bonded neighbours molecule type 'SOL' -62: -62: Setting gen_seed to -4200520 -62: -62: Velocities were taken from a Maxwell distribution at 0 K 62: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 62: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 62: Net Acceleration in X direction, will not be corrected 62: Net Acceleration in Y direction, will not be corrected 62: Net Acceleration in Z direction, will not be corrected 62: -62: This run will generate roughly 0 Mb of data -62: 62: There were 2 notes 62: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 62: Can not increase nstlist because verlet-buffer-tolerance is not set or used @@ -215541,41 +215673,61 @@ 62: 62: Using 2 OpenMP threads per MPI process 62: +62: +62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms) +62: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 +62: Generated 3 of the 3 non-bonded parameter combinations +62: +62: Generated 3 of the 3 1-4 parameter combinations +62: +62: Excluding 2 bonded neighbours molecule type 'SOL' +62: +62: Setting gen_seed to -10620930 +62: +62: Velocities were taken from a Maxwell distribution at 0 K +62: +62: This run will generate roughly 0 Mb of data 62: starting mdrun 'spc2' 62: 8 steps, 0.0 ps. 62: 62: Writing final coordinates. 62: 62: -62: 62: Dynamic load balancing report: 62: DLB was off during the run due to low measured imbalance. -62: Average load imbalance: 2.2%. -62: The balanceable part of the MD step is 56%, load imbalance is computed from this. -62: Part of the total run time spent waiting due to load imbalance: 1.2%. +62: Average load imbalance: 16.6%. +62: The balanceable part of the MD step is 50%, load imbalance is computed from this. +62: Part of the total run time spent waiting due to load imbalance: 8.2%. 62: +62: NOTE: 8.2 % of the available CPU time was lost due to load imbalance +62: in the domain decomposition. +62: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +62: You can also consider manually changing the decomposition (option -dd); +62: e.g. by using fewer domains along the box dimension in which there is +62: considerable inhomogeneity in the simulated system. 62: -62: NOTE: 15 % of the run time was spent in domain decomposition, +62: NOTE: 12 % of the run time was spent in domain decomposition, 62: 4 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: -62: NOTE: 19 % of the run time was spent communicating energies, +62: NOTE: 16 % of the run time was spent communicating energies, 62: you might want to increase some nst* mdp options 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.006 0.002 383.6 +62: Time: 0.007 0.002 383.6 62: (ns/day) (hour/ns) -62: Performance: 1015.013 0.024 +62: Performance: 834.248 0.029 +62: 62: 62: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (6 ms) -62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (27 ms total) +62: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (24 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 22 tests from 6 test suites ran. (29685 ms total) +62: [==========] 22 tests from 6 test suites ran. (23841 ms total) 62: [ PASSED ] 21 tests. 62: [ SKIPPED ] 1 test, listed below: 62: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -62/81 Test #62: MdrunTestsTwoRanks ............................. Passed 29.91 sec +62/81 Test #62: MdrunTestsTwoRanks ............................. Passed 23.97 sec test 63 Start 63: MdrunSingleRankAlgorithmsTests @@ -215609,7 +215761,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 63: 10 steps, 0.0 ps. -63: Setting the LD random seed to 668591935 +63: Setting the LD random seed to -37784069 63: 63: Generated 2145 of the 2145 non-bonded parameter combinations 63: @@ -215636,11 +215788,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.109 0.055 199.8 +63: Time: 0.007 0.004 197.2 63: (ns/day) (hour/ns) -63: Performance: 34.735 0.691 -63: [ OK ] OriresTest.OriresCanRun (216 ms) -63: [----------] 1 test from OriresTest (216 ms total) +63: Performance: 518.572 0.046 +63: [ OK ] OriresTest.OriresCanRun (114 ms) +63: [----------] 1 test from OriresTest (114 ms total) 63: 63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 63: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -215671,7 +215823,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'Dipoles' 63: 20 steps, 0.1 ps. -63: Setting the LD random seed to 2145285815 +63: Setting the LD random seed to -291343 63: 63: Generated 1 of the 1 non-bonded parameter combinations 63: @@ -215690,13 +215842,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 199.0 +63: Time: 0.018 0.009 198.9 63: (ns/day) (hour/ns) -63: Performance: 468.801 0.051 +63: Performance: 506.169 0.047 63: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 63: -63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (48024 ms) +63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (39851 ms) 63: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 63: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 63: The supported numbers are > 1. @@ -215739,7 +215891,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'Dipoles' 63: 20 steps, 0.1 ps. -63: Setting the LD random seed to -1345146977 +63: Setting the LD random seed to 2002763646 63: 63: Generated 1 of the 1 non-bonded parameter combinations 63: @@ -215756,18 +215908,18 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.010 0.005 198.5 +63: Time: 0.007 0.004 197.8 63: (ns/day) (hour/ns) -63: Performance: 913.188 0.026 +63: Performance: 1274.390 0.019 63: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16458 ms) -63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (64482 ms total) +63: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16486 ms) +63: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56337 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 4 tests from 2 test suites ran. (64707 ms total) +63: [==========] 4 tests from 2 test suites ran. (56461 ms total) 63: [ PASSED ] 4 tests. -63/81 Test #63: MdrunSingleRankAlgorithmsTests ................. Passed 64.94 sec +63/81 Test #63: MdrunSingleRankAlgorithmsTests ................. Passed 56.59 sec test 64 Start 64: MdrunNonIntegratorTests @@ -215788,9 +215940,9 @@ 64: 64: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 64: total useful -64: Ewald all geom. 4xM 0.271 0.2711 4.3905 2.3228 -64: [ OK ] NonbondedBenchTest.BasicEndToEndTest (38 ms) -64: [----------] 1 test from NonbondedBenchTest (38 ms total) +64: Ewald all geom. 4xM 0.139 0.1386 8.5877 4.5433 +64: [ OK ] NonbondedBenchTest.BasicEndToEndTest (18 ms) +64: [----------] 1 test from NonbondedBenchTest (18 ms total) 64: 64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -215846,7 +215998,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (173 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (150 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -215903,7 +216055,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (145 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (137 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -216022,7 +216174,7 @@ 64: turning H bonds into constraints... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (53 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (52 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -216092,7 +216244,7 @@ 64: Converted 15 Constraints with virtual sites to connections, 7 left 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (8 ms) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (7 ms) 64: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -216169,8 +216321,8 @@ 64: Converted 15 Constraints with virtual sites to connections, 7 left 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (8 ms) -64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (443 ms total) +64: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) +64: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (412 ms total) 64: 64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -216214,7 +216366,7 @@ 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (6 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -216259,7 +216411,7 @@ 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -216366,7 +216518,7 @@ 64: Excluding 3 bonded neighbours molecule type 'Glycine' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (54 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (53 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -216423,7 +216575,7 @@ 64: Excluding 3 bonded neighbours molecule type 'Glycine' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (54 ms) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (53 ms) 64: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -216496,8 +216648,8 @@ 64: Excluding 3 bonded neighbours molecule type 'Glycine' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (54 ms) -64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (173 ms total) +64: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (53 ms) +64: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (175 ms total) 64: 64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -216548,9 +216700,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 191.7 +64: Time: 0.001 0.001 191.3 64: (ns/day) (hour/ns) -64: Performance: 1981.535 0.012 +64: Performance: 2073.576 0.012 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -216570,14 +216722,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 191.6 +64: Time: 0.001 0.000 191.4 64: (ns/day) (hour/ns) -64: Performance: 4523.197 0.005 +64: Performance: 5070.448 0.005 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (5 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (7 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -216626,9 +216778,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.002 0.001 195.4 +64: Time: 0.002 0.001 194.8 64: (ns/day) (hour/ns) -64: Performance: 1620.782 0.015 +64: Performance: 1669.990 0.014 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -216647,9 +216799,9 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 191.4 +64: Time: 0.000 0.000 190.6 64: (ns/day) (hour/ns) -64: Performance: 4877.746 0.005 +64: Performance: 5784.595 0.004 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -216699,9 +216851,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 187.5 +64: Time: 0.001 0.001 192.7 64: (ns/day) (hour/ns) -64: Performance: 2047.389 0.012 +64: Performance: 2316.013 0.010 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 64: @@ -216717,18 +216869,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 22 % of the run time was spent in pair search, +64: NOTE: 19 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 191.7 +64: Time: 0.001 0.000 192.4 64: (ns/day) (hour/ns) -64: Performance: 4904.931 0.005 +64: Performance: 4709.934 0.005 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (5 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (6 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -216773,9 +216925,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.6 +64: Time: 0.001 0.001 192.4 64: (ns/day) (hour/ns) -64: Performance: 2084.803 0.012 +64: Performance: 2156.316 0.011 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 64: @@ -216791,13 +216943,13 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 22 % of the run time was spent in pair search, +64: NOTE: 21 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 192.0 +64: Time: 0.000 0.000 191.3 64: (ns/day) (hour/ns) -64: Performance: 4928.475 0.005 +64: Performance: 5720.143 0.004 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -216860,9 +217012,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.002 0.001 190.9 +64: Time: 0.001 0.001 190.7 64: (ns/day) (hour/ns) -64: Performance: 1802.925 0.013 +64: Performance: 2130.956 0.011 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -216877,18 +217029,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 23 % of the run time was spent in pair search, +64: NOTE: 16 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 192.4 +64: Time: 0.001 0.000 190.9 64: (ns/day) (hour/ns) -64: Performance: 4193.733 0.006 +64: Performance: 4539.863 0.005 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (142 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (138 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -216946,9 +217098,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.002 0.001 195.5 +64: Time: 0.007 0.004 198.2 64: (ns/day) (hour/ns) -64: Performance: 1373.599 0.017 +64: Performance: 399.183 0.060 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -216963,13 +217115,13 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 23 % of the run time was spent in pair search, +64: NOTE: 16 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 191.6 +64: Time: 0.001 0.000 191.1 64: (ns/day) (hour/ns) -64: Performance: 4480.432 0.005 +64: Performance: 4210.932 0.006 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -217028,9 +217180,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.002 0.001 192.2 +64: Time: 0.002 0.001 192.0 64: (ns/day) (hour/ns) -64: Performance: 1788.271 0.013 +64: Performance: 1805.567 0.013 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.733 to 0.824 64: @@ -217046,18 +217198,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 26 % of the run time was spent in pair search, +64: NOTE: 28 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 193.0 +64: Time: 0.001 0.000 191.7 64: (ns/day) (hour/ns) -64: Performance: 4079.863 0.006 +64: Performance: 4470.678 0.005 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (142 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (146 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -217111,9 +217263,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.002 0.001 192.1 +64: Time: 0.003 0.001 194.3 64: (ns/day) (hour/ns) -64: Performance: 1659.196 0.014 +64: Performance: 1131.630 0.021 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 64: @@ -217133,14 +217285,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 192.4 +64: Time: 0.001 0.000 191.7 64: (ns/day) (hour/ns) -64: Performance: 4308.107 0.006 +64: Performance: 5087.195 0.005 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (143 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (141 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -217220,9 +217372,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 195.0 +64: Time: 0.003 0.002 194.6 64: (ns/day) (hour/ns) -64: Performance: 828.259 0.029 +64: Performance: 898.963 0.027 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -217237,18 +217389,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 20 % of the run time was spent in pair search, +64: NOTE: 18 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 194.2 +64: Time: 0.001 0.000 192.8 64: (ns/day) (hour/ns) -64: Performance: 2629.361 0.009 +64: Performance: 3261.299 0.007 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (12 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (11 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -217328,9 +217480,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 195.2 +64: Time: 0.019 0.009 198.9 64: (ns/day) (hour/ns) -64: Performance: 743.405 0.032 +64: Performance: 157.798 0.152 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -217345,18 +217497,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 18 % of the run time was spent in pair search, +64: NOTE: 30 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 193.9 +64: Time: 0.002 0.001 195.3 64: (ns/day) (hour/ns) -64: Performance: 2645.167 0.009 +64: Performance: 1819.969 0.013 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (12 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (20 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -217432,9 +217584,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 195.3 +64: Time: 0.004 0.002 196.1 64: (ns/day) (hour/ns) -64: Performance: 838.975 0.029 +64: Performance: 751.292 0.032 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.744 to 0.868 64: @@ -217450,18 +217602,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 17 % of the run time was spent in pair search, +64: NOTE: 28 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 193.6 +64: Time: 0.001 0.001 194.7 64: (ns/day) (hour/ns) -64: Performance: 2129.483 0.011 +64: Performance: 2080.579 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (20 ms) +64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (21 ms) 64: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -217537,9 +217689,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.005 0.002 196.5 +64: Time: 0.003 0.002 195.5 64: (ns/day) (hour/ns) -64: Performance: 638.337 0.038 +64: Performance: 832.738 0.029 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 40, rlist from 0.726 to 0.869 64: @@ -217555,19 +217707,19 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 19 % of the run time was spent in pair search, +64: NOTE: 16 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 193.3 +64: Time: 0.001 0.001 194.0 64: (ns/day) (hour/ns) -64: Performance: 2419.715 0.010 +64: Performance: 2407.422 0.010 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: 64: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (18 ms) -64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (659 ms total) +64: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (668 ms total) 64: 64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -217633,9 +217785,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.2 +64: Time: 0.002 0.001 193.0 64: (ns/day) (hour/ns) -64: Performance: 837.720 0.029 +64: Performance: 1142.120 0.021 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -217650,18 +217802,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 54 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.6 +64: Time: 0.004 0.002 195.3 64: (ns/day) (hour/ns) -64: Performance: 2039.932 0.012 +64: Performance: 774.917 0.031 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (12 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -217724,10 +217876,13 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 26 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 193.8 +64: Time: 0.004 0.002 194.0 64: (ns/day) (hour/ns) -64: Performance: 915.801 0.026 +64: Performance: 671.820 0.036 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -217742,18 +217897,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 33 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.002 0.001 192.9 +64: Time: 0.001 0.001 193.2 64: (ns/day) (hour/ns) -64: Performance: 1570.779 0.015 +64: Performance: 1913.822 0.013 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (12 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (20 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -217817,9 +217972,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 193.9 +64: Time: 0.003 0.002 193.4 64: (ns/day) (hour/ns) -64: Performance: 910.792 0.026 +64: Performance: 825.928 0.029 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -217834,18 +217989,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 193.0 +64: Time: 0.001 0.001 193.2 64: (ns/day) (hour/ns) -64: Performance: 2074.274 0.012 +64: Performance: 2120.686 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (12 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (17 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -217909,9 +218064,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.0 +64: Time: 0.004 0.002 194.5 64: (ns/day) (hour/ns) -64: Performance: 930.322 0.026 +64: Performance: 763.773 0.031 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -217926,18 +218081,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 11 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 193.1 +64: Time: 0.002 0.001 192.7 64: (ns/day) (hour/ns) -64: Performance: 2080.579 0.012 +64: Performance: 1747.686 0.014 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (12 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (16 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -218001,9 +218156,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.1 +64: Time: 0.003 0.001 193.0 64: (ns/day) (hour/ns) -64: Performance: 934.414 0.026 +64: Performance: 1080.048 0.022 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -218022,14 +218177,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 193.4 +64: Time: 0.001 0.001 192.9 64: (ns/day) (hour/ns) -64: Performance: 1967.612 0.012 +64: Performance: 2533.139 0.009 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (12 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (13 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -218093,9 +218248,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.5 +64: Time: 0.005 0.003 195.6 64: (ns/day) (hour/ns) -64: Performance: 840.578 0.029 +64: Performance: 572.280 0.042 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -218110,18 +218265,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 16 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.0 +64: Time: 0.001 0.001 188.6 64: (ns/day) (hour/ns) -64: Performance: 2081.282 0.012 +64: Performance: 2414.972 0.010 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (12 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (13 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -218185,9 +218340,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.1 +64: Time: 0.002 0.001 192.4 64: (ns/day) (hour/ns) -64: Performance: 895.175 0.027 +64: Performance: 1201.130 0.020 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -218202,18 +218357,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 193.0 +64: Time: 0.001 0.001 192.1 64: (ns/day) (hour/ns) -64: Performance: 2072.181 0.012 +64: Performance: 2588.485 0.009 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (12 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (11 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -218277,9 +218432,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.3 +64: Time: 0.002 0.001 192.7 64: (ns/day) (hour/ns) -64: Performance: 905.171 0.027 +64: Performance: 1224.527 0.020 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -218298,14 +218453,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.5 +64: Time: 0.001 0.001 192.8 64: (ns/day) (hour/ns) -64: Performance: 2041.960 0.012 +64: Performance: 2757.652 0.009 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (12 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (11 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -218369,9 +218524,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.0 +64: Time: 0.003 0.002 191.8 64: (ns/day) (hour/ns) -64: Performance: 898.439 0.027 +64: Performance: 922.659 0.026 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -218386,13 +218541,13 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.5 +64: Time: 0.001 0.001 192.2 64: (ns/day) (hour/ns) -64: Performance: 2017.882 0.012 +64: Performance: 2330.909 0.010 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -218461,9 +218616,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.1 +64: Time: 0.002 0.001 192.8 64: (ns/day) (hour/ns) -64: Performance: 911.735 0.026 +64: Performance: 1210.095 0.020 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -218478,18 +218633,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.9 +64: Time: 0.001 0.001 191.5 64: (ns/day) (hour/ns) -64: Performance: 2085.509 0.012 +64: Performance: 2543.598 0.009 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (12 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (11 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -218553,9 +218708,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 193.7 +64: Time: 0.003 0.002 160.0 64: (ns/day) (hour/ns) -64: Performance: 905.970 0.026 +64: Performance: 853.268 0.028 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -218574,14 +218729,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 191.9 +64: Time: 0.001 0.001 192.7 64: (ns/day) (hour/ns) -64: Performance: 1983.449 0.012 +64: Performance: 2265.757 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (12 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (14 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -218645,9 +218800,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 197.1 +64: Time: 0.004 0.002 197.2 64: (ns/day) (hour/ns) -64: Performance: 679.602 0.035 +64: Performance: 669.921 0.036 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -218662,18 +218817,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 193.4 +64: Time: 0.001 0.001 192.3 64: (ns/day) (hour/ns) -64: Performance: 2099.010 0.011 +64: Performance: 2164.650 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (12 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (13 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -218737,9 +218892,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 196.9 +64: Time: 0.004 0.002 197.1 64: (ns/day) (hour/ns) -64: Performance: 716.265 0.034 +64: Performance: 755.716 0.032 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -218754,13 +218909,13 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 17 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 193.0 +64: Time: 0.001 0.001 193.3 64: (ns/day) (hour/ns) -64: Performance: 2009.982 0.012 +64: Performance: 2374.025 0.010 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -218829,9 +218984,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 196.8 +64: Time: 0.006 0.003 197.8 64: (ns/day) (hour/ns) -64: Performance: 722.735 0.033 +64: Performance: 523.949 0.046 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -218846,13 +219001,13 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.5 +64: Time: 0.001 0.001 193.4 64: (ns/day) (hour/ns) -64: Performance: 2070.788 0.012 +64: Performance: 2322.124 0.010 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -218921,9 +219076,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 196.6 +64: Time: 0.004 0.002 197.2 64: (ns/day) (hour/ns) -64: Performance: 717.600 0.033 +64: Performance: 781.504 0.031 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -218942,9 +219097,9 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 193.3 +64: Time: 0.001 0.001 193.7 64: (ns/day) (hour/ns) -64: Performance: 2092.593 0.011 +64: Performance: 2303.887 0.010 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -219013,9 +219168,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 197.1 +64: Time: 0.004 0.002 197.2 64: (ns/day) (hour/ns) -64: Performance: 693.526 0.035 +64: Performance: 779.033 0.031 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -219034,14 +219189,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.9 +64: Time: 0.001 0.001 193.6 64: (ns/day) (hour/ns) -64: Performance: 2065.234 0.012 +64: Performance: 2369.459 0.010 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (13 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -219105,9 +219260,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 196.7 +64: Time: 0.004 0.002 197.0 64: (ns/day) (hour/ns) -64: Performance: 700.465 0.034 +64: Performance: 759.442 0.032 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -219122,13 +219277,13 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 16 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.8 +64: Time: 0.001 0.001 193.5 64: (ns/day) (hour/ns) -64: Performance: 1969.499 0.012 +64: Performance: 2184.608 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -219197,9 +219352,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 196.9 +64: Time: 0.003 0.002 196.8 64: (ns/day) (hour/ns) -64: Performance: 721.973 0.033 +64: Performance: 889.231 0.027 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -219218,9 +219373,9 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 189.2 +64: Time: 0.001 0.001 192.1 64: (ns/day) (hour/ns) -64: Performance: 2031.858 0.012 +64: Performance: 2825.960 0.008 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -219289,9 +219444,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 197.0 +64: Time: 0.005 0.002 197.4 64: (ns/day) (hour/ns) -64: Performance: 709.909 0.034 +64: Performance: 612.263 0.039 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -219310,14 +219465,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 193.1 +64: Time: 0.001 0.001 193.0 64: (ns/day) (hour/ns) -64: Performance: 2037.233 0.012 +64: Performance: 2814.342 0.009 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (13 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -219381,9 +219536,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 196.8 +64: Time: 0.003 0.002 196.7 64: (ns/day) (hour/ns) -64: Performance: 704.551 0.034 +64: Performance: 924.043 0.026 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -219398,18 +219553,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.6 +64: Time: 0.001 0.001 192.5 64: (ns/day) (hour/ns) -64: Performance: 2054.901 0.012 +64: Performance: 2895.016 0.008 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (13 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (11 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -219473,9 +219628,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 196.8 +64: Time: 0.003 0.002 196.9 64: (ns/day) (hour/ns) -64: Performance: 709.501 0.034 +64: Performance: 869.281 0.028 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -219490,18 +219645,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.7 +64: Time: 0.001 0.001 192.0 64: (ns/day) (hour/ns) -64: Performance: 2077.071 0.012 +64: Performance: 2677.355 0.009 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (13 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -219565,9 +219720,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 197.1 +64: Time: 0.004 0.002 197.3 64: (ns/day) (hour/ns) -64: Performance: 726.485 0.033 +64: Performance: 698.480 0.034 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -219582,18 +219737,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 193.0 +64: Time: 0.001 0.001 192.6 64: (ns/day) (hour/ns) -64: Performance: 1991.786 0.012 +64: Performance: 2544.648 0.009 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (13 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (12 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -219653,9 +219808,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 195.0 +64: Time: 0.003 0.002 194.3 64: (ns/day) (hour/ns) -64: Performance: 820.647 0.029 +64: Performance: 902.519 0.027 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -219671,13 +219826,13 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 26 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.8 +64: Time: 0.001 0.001 193.4 64: (ns/day) (hour/ns) -64: Performance: 2011.951 0.012 +64: Performance: 2191.602 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -219742,9 +219897,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.8 +64: Time: 0.012 0.006 198.1 64: (ns/day) (hour/ns) -64: Performance: 817.489 0.029 +64: Performance: 247.106 0.097 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -219760,18 +219915,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.6 +64: Time: 0.001 0.001 193.0 64: (ns/day) (hour/ns) -64: Performance: 1969.499 0.012 +64: Performance: 2346.893 0.010 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (18 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (22 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -219831,9 +219986,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 195.1 +64: Time: 0.003 0.001 193.7 64: (ns/day) (hour/ns) -64: Performance: 762.638 0.031 +64: Performance: 1036.962 0.023 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -219853,14 +220008,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.1 +64: Time: 0.001 0.001 191.8 64: (ns/day) (hour/ns) -64: Performance: 2003.445 0.012 +64: Performance: 2486.115 0.010 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (18 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (19 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -219920,9 +220075,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 194.9 +64: Time: 0.005 0.003 196.1 64: (ns/day) (hour/ns) -64: Performance: 809.220 0.030 +64: Performance: 540.308 0.044 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -219938,18 +220093,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.3 +64: Time: 0.001 0.001 191.8 64: (ns/day) (hour/ns) -64: Performance: 1930.011 0.012 +64: Performance: 2330.909 0.010 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (18 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (20 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -220009,9 +220164,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.003 0.002 194.8 +64: Time: 0.012 0.006 198.2 64: (ns/day) (hour/ns) -64: Performance: 818.031 0.029 +64: Performance: 237.274 0.101 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -220031,14 +220186,14 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.6 +64: Time: 0.001 0.001 192.3 64: (ns/day) (hour/ns) -64: Performance: 1903.768 0.013 +64: Performance: 2249.213 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (19 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (23 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -220098,9 +220253,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 194.8 +64: Time: 0.004 0.002 195.2 64: (ns/day) (hour/ns) -64: Performance: 806.149 0.030 +64: Performance: 726.828 0.033 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -220116,18 +220271,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.5 +64: Time: 0.001 0.001 192.2 64: (ns/day) (hour/ns) -64: Performance: 2010.638 0.012 +64: Performance: 2232.908 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (18 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (20 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -220189,7 +220344,7 @@ 64: Core t (s) Wall t (s) (%) 64: Time: 0.004 0.002 194.8 64: (ns/day) (hour/ns) -64: Performance: 803.626 0.030 +64: Performance: 816.622 0.029 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -220209,9 +220364,9 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.8 +64: Time: 0.001 0.001 192.5 64: (ns/day) (hour/ns) -64: Performance: 1939.734 0.012 +64: Performance: 2482.109 0.010 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -220276,9 +220431,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 194.7 +64: Time: 0.003 0.001 194.1 64: (ns/day) (hour/ns) -64: Performance: 809.114 0.030 +64: Performance: 981.611 0.024 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -220294,18 +220449,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.6 +64: Time: 0.001 0.001 192.7 64: (ns/day) (hour/ns) -64: Performance: 1907.305 0.013 +64: Performance: 2389.679 0.010 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (19 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (18 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -220367,7 +220522,7 @@ 64: Core t (s) Wall t (s) (%) 64: Time: 0.003 0.002 194.7 64: (ns/day) (hour/ns) -64: Performance: 824.491 0.029 +64: Performance: 849.620 0.028 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -220383,18 +220538,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 17 % of the run time was spent in pair search, +64: NOTE: 15 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 191.6 +64: Time: 0.001 0.001 193.0 64: (ns/day) (hour/ns) -64: Performance: 1914.417 0.013 +64: Performance: 2066.620 0.012 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (18 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (19 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -220454,9 +220609,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 194.8 +64: Time: 0.004 0.002 195.9 64: (ns/day) (hour/ns) -64: Performance: 810.498 0.030 +64: Performance: 651.501 0.037 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -220472,18 +220627,18 @@ 64: 64: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 10 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 192.9 +64: Time: 0.002 0.001 194.2 64: (ns/day) (hour/ns) -64: Performance: 1913.822 0.013 +64: Performance: 1412.009 0.017 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (18 ms) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (19 ms) 64: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -220543,9 +220698,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.004 0.002 194.8 +64: Time: 0.008 0.004 196.7 64: (ns/day) (hour/ns) -64: Performance: 785.389 0.031 +64: Performance: 377.649 0.064 64: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 64: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 64: @@ -220565,20 +220720,20 @@ 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 193.0 +64: Time: 0.001 0.001 191.9 64: (ns/day) (hour/ns) -64: Performance: 2033.199 0.012 +64: Performance: 2168.460 0.011 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 64: -64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (18 ms) -64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (491 ms total) +64: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (28 ms) +64: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (529 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 58 tests from 5 test suites ran. (1824 ms total) +64: [==========] 58 tests from 5 test suites ran. (1819 ms total) 64: [ PASSED ] 58 tests. -64/81 Test #64: MdrunNonIntegratorTests ........................ Passed 2.01 sec +64/81 Test #64: MdrunNonIntegratorTests ........................ Passed 1.99 sec test 65 Start 65: MdrunTpiTests @@ -220616,7 +220771,7 @@ 65: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] Simple/TpiTest.ReproducesOutput/0 (188 ms) +65: [ OK ] Simple/TpiTest.ReproducesOutput/0 (158 ms) 65: [ RUN ] Simple/TpiTest.ReproducesOutput/1 65: Ignoring obsolete mdp entry 'ns_type' 65: Generating 1-4 interactions: fudge = 0.5 @@ -220645,13 +220800,13 @@ 65: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] Simple/TpiTest.ReproducesOutput/1 (144 ms) -65: [----------] 2 tests from Simple/TpiTest (333 ms total) +65: [ OK ] Simple/TpiTest.ReproducesOutput/1 (146 ms) +65: [----------] 2 tests from Simple/TpiTest (305 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 2 tests from 1 test suite ran. (342 ms total) +65: [==========] 2 tests from 1 test suite ran. (308 ms total) 65: [ PASSED ] 2 tests. -65/81 Test #65: MdrunTpiTests .................................. Passed 0.53 sec +65/81 Test #65: MdrunTpiTests .................................. Passed 0.43 sec test 66 Start 66: MdrunMpiTests @@ -220667,14 +220822,14 @@ 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -67149944 -66: Generating 1-4 interactions: fudge = 0.5 +66: Setting the LD random seed to 2117548503 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' +66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: 66: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecompositionSpecialCasesTest_AnEmptyDomainWorks_input.mdp]: @@ -220702,35 +220857,33 @@ 66: starting mdrun 'spc2' 66: 0 steps, 0.0 ps. 66: -66: NOTE: 29 % of the run time was spent in domain decomposition, -66: 14 % of the run time was spent in pair search, +66: NOTE: 68 % of the run time was spent in domain decomposition, +66: 6 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: -66: NOTE: 10 % of the run time was spent communicating energies, +66: NOTE: 5 % of the run time was spent communicating energies, 66: you might want to increase some nst* mdp options 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.002 0.001 329.0 +66: Time: 0.003 0.001 365.9 66: (ns/day) (hour/ns) -66: Performance: 161.672 0.148 -66: [ OK ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks (11 ms) -66: [----------] 1 test from DomainDecompositionSpecialCasesTest (11 ms total) +66: Performance: 111.060 0.216 +66: [ OK ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks (6 ms) +66: [----------] 1 test from DomainDecompositionSpecialCasesTest (6 ms total) 66: 66: [----------] 4 tests from MimicTest 66: [ RUN ] MimicTest.OneQuantumMol +66: Setting the LD random seed to -51531845 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -1098951683 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: 66: Generated 10 of the 10 1-4 parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 -66: -66: Excluding 2 bonded neighbours molecule type 'SOL' 66: Number of degrees of freedom in T-Coupling group rest is 21.00 66: 66: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: @@ -220745,9 +220898,11 @@ 66: 66: 66: There were 3 notes +66: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +66: +66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: This run will generate roughly 0 Mb of data -66: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 2 MPI processes 66: @@ -220757,32 +220912,32 @@ 66: 66: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/4water.gro' 66: +66: [ OK ] MimicTest.OneQuantumMol (4 ms) +66: [ RUN ] MimicTest.AllQuantumMol 66: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 20 % of the run time was spent in domain decomposition, -66: 9 % of the run time was spent in pair search, +66: NOTE: 24 % of the run time was spent in domain decomposition, +66: 11 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: NOTE: 8 % of the run time was spent communicating energies, 66: you might want to increase some nst* mdp options 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.003 0.001 382.9 +66: Time: 0.001 0.000 380.2 66: (ns/day) (hour/ns) -66: Performance: 130.897 0.183 +66: Performance: 261.275 0.092 66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (8 ms) -66: [ RUN ] MimicTest.AllQuantumMol +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -570601601 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -4206597 -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 10 of the 10 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 10 of the 10 1-4 parameter combinations 66: @@ -220814,30 +220969,30 @@ 66: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/4water.gro' 66: 66: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. -66: Reading frame 0 time 0.000 Last frame 0 time 0.000 +66: Reading frame 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (4 ms) +66: Last frame 0 time 0.000 66: -66: NOTE: 16 % of the run time was spent in domain decomposition, -66: 7 % of the run time was spent in pair search, +66: NOTE: 22 % of the run time was spent in domain decomposition, +66: 8 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.003 0.001 386.2 +66: Time: 0.002 0.001 322.8 66: (ns/day) (hour/ns) -66: Performance: 111.487 0.215 +66: Performance: 147.312 0.163 66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (7 ms) -66: [ RUN ] MimicTest.TwoQuantumMol +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ RUN ] MimicTest.TwoQuantumMol +66: Setting the LD random seed to -16801 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to 1843392255 66: 66: Generated 10 of the 10 non-bonded parameter combinations 66: -66: Generated 10 of the 10 1-4 parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 +66: Generated 10 of the 10 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: Number of degrees of freedom in T-Coupling group rest is 21.00 @@ -220853,9 +221008,9 @@ 66: 66: 66: -66: There were 3 notes -66: 66: This run will generate roughly 0 Mb of data +66: +66: There were 3 notes 66: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 2 MPI processes @@ -220870,38 +221025,32 @@ 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: 66: NOTE: 23 % of the run time was spent in domain decomposition, -66: 11 % of the run time was spent in pair search, +66: 12 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: -66: NOTE: 8 % of the run time was spent communicating energies, +66: NOTE: 6 % of the run time was spent communicating energies, 66: you might want to increase some nst* mdp options 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.002 0.000 378.2 +66: Time: 0.001 0.000 370.7 66: (ns/day) (hour/ns) -66: Performance: 184.609 0.130 +66: Performance: 255.653 0.094 66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (7 ms) +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (4 ms) 66: [ RUN ] MimicTest.BondCuts 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to 246936623 +66: Setting the LD random seed to -13107201 +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 1-4 parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' -66: Number of degrees of freedom in T-Coupling group rest is 66.00 -66: -66: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: -66: NVE simulation: will use the initial temperature of 300.368 K for -66: determining the Verlet buffer size -66: 66: 66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 66: @@ -220911,14 +221060,20 @@ 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: +66: This run will generate roughly 0 Mb of data +66: Number of degrees of freedom in T-Coupling group rest is 66.00 +66: +66: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: +66: NVE simulation: will use the initial temperature of 300.368 K for +66: determining the Verlet buffer size +66: +66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 3 notes 66: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 66: Can not increase nstlist because an NVE ensemble is used @@ -220933,17 +221088,17 @@ 66: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 17 % of the run time was spent in domain decomposition, -66: 11 % of the run time was spent in pair search, +66: NOTE: 26 % of the run time was spent in domain decomposition, +66: 12 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.002 0.001 382.8 +66: Time: 0.002 0.000 383.3 66: (ns/day) (hour/ns) -66: Performance: 166.615 0.144 +66: Performance: 200.880 0.119 66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (15 ms) -66: [----------] 4 tests from MimicTest (39 ms total) +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (9 ms) +66: [----------] 4 tests from MimicTest (24 ms total) 66: 66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 @@ -220964,6 +221119,8 @@ 66: Generated 330891 of the 330891 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' +66: +66: This run will generate roughly 0 Mb of data 66: Number of degrees of freedom in T-Coupling group System is 27.00 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: @@ -220973,8 +221130,6 @@ 66: 66: 66: There were 3 notes -66: -66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 66: Using 2 MPI processes 66: @@ -220997,7 +221152,7 @@ 66: Maximum force = 1.8629709e+02 on atom 13 66: Norm of force = 8.7721970e+01 66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (157 ms) +66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (148 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -221024,9 +221179,9 @@ 66: 66: 66: -66: There were 3 notes -66: 66: This run will generate roughly 0 Mb of data +66: +66: There were 3 notes 66: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 66: Using 2 MPI processes 66: @@ -221051,10 +221206,10 @@ 66: Potential Energy = -5.5862228e+01 66: Maximum force = 4.2727219e+02 on atom 13 66: Norm of force = 1.8452919e+02 -66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (140 ms) +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (139 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 -66: +66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file +66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 66: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -221073,8 +221228,6 @@ 66: Excluding 3 bonded neighbours molecule type 'Glycine' 66: 66: turning H bonds into constraints... -66: -66: This run will generate roughly 0 Mb of data 66: Number of degrees of freedom in T-Coupling group System is 22.00 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -221083,6 +221236,8 @@ 66: 66: 66: +66: This run will generate roughly 0 Mb of data +66: 66: There were 3 notes 66: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 66: Using 2 MPI processes @@ -221095,6 +221250,8 @@ 66: Steepest Descents: 66: Tolerance (Fmax) = 1.00000e+01 66: Number of steps = 4 +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (54 ms) +66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 66: 66: Energy minimization reached the maximum number of steps before the forces 66: reached the requested precision Fmax < 10. @@ -221106,9 +221263,7 @@ 66: Maximum force = 9.9988691e+03 on atom 9 66: Norm of force = 4.6167015e+03 66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (55 ms) -66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 -66: +66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 66: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -221119,8 +221274,8 @@ 66: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 66: setting nstcomm equal to nstcalcenergy for less overhead 66: -66: Generated 20503 of the 20503 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 1 +66: Generated 20503 of the 20503 non-bonded parameter combinations 66: 66: Generated 17396 of the 20503 1-4 parameter combinations 66: @@ -221131,6 +221286,8 @@ 66: NOTE 3 [file glycine_vacuo.top, line 12]: 66: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 66: +66: +66: This run will generate roughly 0 Mb of data 66: Number of degrees of freedom in T-Coupling group System is 22.00 66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -221139,8 +221296,6 @@ 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 4 notes 66: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 66: Using 2 MPI processes @@ -221167,7 +221322,7 @@ 66: Maximum force = 7.4208833e+03 on atom 9 66: Norm of force = 3.5692986e+03 66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (53 ms) +66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (52 ms) 66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -221189,16 +221344,16 @@ 66: 66: turning all bonds into constraints... 66: +66: Cleaning up constraints and constant bonded interactions with virtual sites +66: +66: Removed 18 Angles with virtual sites, 21 left +66: 66: NOTE 3 [file unknown]: 66: You are using constraints on all bonds, whereas the forcefield has been 66: parametrized only with constraints involving hydrogen atoms. We suggest 66: using constraints = h-bonds instead, this will also improve performance. 66: 66: -66: Cleaning up constraints and constant bonded interactions with virtual sites -66: -66: Removed 18 Angles with virtual sites, 21 left -66: 66: Removed 10 Proper Dih.s with virtual sites, 44 left 66: 66: Converted 15 Constraints with virtual sites to connections, 7 left @@ -221224,6 +221379,8 @@ 66: Steepest Descents: 66: Tolerance (Fmax) = 1.00000e+01 66: Number of steps = 4 +66: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) +66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 66: 66: Energy minimization reached the maximum number of steps before the forces 66: reached the requested precision Fmax < 10. @@ -221235,9 +221392,7 @@ 66: Maximum force = 4.5702222e+02 on atom 17 66: Norm of force = 1.8327095e+02 66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) -66: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 -66: +66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 66: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -221248,7 +221403,6 @@ 66: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 66: setting nstcomm equal to nstcalcenergy for less overhead 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: 66: Generated 2145 of the 2145 1-4 parameter combinations @@ -221257,6 +221411,17 @@ 66: 66: turning all bonds into constraints... 66: +66: Cleaning up constraints and constant bonded interactions with virtual sites +66: +66: Removed 18 Angles with virtual sites, 21 left +66: +66: Removed 10 Proper Dih.s with virtual sites, 44 left +66: +66: Converted 15 Constraints with virtual sites to connections, 7 left +66: +66: This run will generate roughly 0 Mb of data +66: Generating 1-4 interactions: fudge = 0.5 +66: 66: NOTE 3 [file unknown]: 66: You are using constraints on all bonds, whereas the forcefield has been 66: parametrized only with constraints involving hydrogen atoms. We suggest @@ -221266,14 +221431,6 @@ 66: NOTE 4 [file unknown]: 66: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 66: -66: -66: Cleaning up constraints and constant bonded interactions with virtual sites -66: -66: Removed 18 Angles with virtual sites, 21 left -66: -66: Removed 10 Proper Dih.s with virtual sites, 44 left -66: -66: Converted 15 Constraints with virtual sites to connections, 7 left 66: Number of degrees of freedom in T-Coupling group System is 23.00 66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -221283,8 +221440,6 @@ 66: 66: 66: There were 5 notes -66: -66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 66: Using 2 MPI processes 66: @@ -221311,7 +221466,7 @@ 66: Norm of force = 7.9235200e+01 66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) -66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (426 ms total) +66: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (415 ms total) 66: 66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -221331,9 +221486,9 @@ 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: Number of degrees of freedom in T-Coupling group System is 33.00 66: -66: There were 2 notes -66: 66: This run will generate roughly 0 Mb of data +66: +66: There were 2 notes 66: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 66: Using 2 MPI processes 66: @@ -221369,11 +221524,11 @@ 66: Generated 1 of the 1 non-bonded parameter combinations 66: 66: Excluding 1 bonded neighbours molecule type 'Argon' +66: 66: Number of degrees of freedom in T-Coupling group System is 33.00 +66: This run will generate roughly 0 Mb of data 66: 66: There were 2 notes -66: -66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 66: Using 2 MPI processes 66: @@ -221388,6 +221543,7 @@ 66: F-max = 4.01323e+00 on atom 3 66: F-Norm = 1.63839e+00 66: +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 66: 66: writing lowest energy coordinates. 66: @@ -221396,8 +221552,8 @@ 66: Maximum force = 2.5781672e+00 on atom 3 66: Norm of force = 1.0525324e+00 66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) -66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 +66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 +66: Generated 1 of the 1 non-bonded parameter combinations 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -221413,16 +221569,15 @@ 66: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 66: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 66: -66: Generated 1 of the 1 non-bonded parameter combinations 66: 66: Excluding 1 bonded neighbours molecule type 'Argon' +66: 66: Number of degrees of freedom in T-Coupling group System is 33.00 +66: This run will generate roughly 0 Mb of data 66: 66: There were 2 notes 66: 66: There was 1 warning -66: -66: This run will generate roughly 0 Mb of data 66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) 66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 66: @@ -221436,14 +221591,12 @@ 66: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 66: setting nstcomm equal to nstcalcenergy for less overhead 66: -66: Generated 20503 of the 20503 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 1 +66: Generated 20503 of the 20503 non-bonded parameter combinations 66: 66: Generated 17396 of the 20503 1-4 parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'Glycine' -66: -66: This run will generate roughly 0 Mb of data 66: Number of degrees of freedom in T-Coupling group System is 27.00 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -221453,6 +221606,8 @@ 66: 66: 66: There were 3 notes +66: +66: This run will generate roughly 0 Mb of data 66: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 66: Using 2 MPI processes 66: @@ -221464,6 +221619,8 @@ 66: Steepest Descents: 66: Tolerance (Fmax) = 1.00000e+01 66: Number of steps = 4 +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (52 ms) +66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 66: 66: Energy minimization reached the maximum number of steps before the forces 66: reached the requested precision Fmax < 10. @@ -221475,9 +221632,7 @@ 66: Maximum force = 9.9704229e+03 on atom 9 66: Norm of force = 4.6227537e+03 66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (53 ms) -66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 -66: +66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 66: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -221519,6 +221674,7 @@ 66: F-max = 2.41672e+04 on atom 10 66: F-Norm = 1.19357e+04 66: +66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (52 ms) 66: 66: Energy minimization reached the maximum number of steps before the forces 66: reached the requested precision Fmax < 10. @@ -221530,8 +221686,7 @@ 66: Maximum force = 7.5018237e+03 on atom 9 66: Norm of force = 3.6139019e+03 66: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (52 ms) -66: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 +66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -221561,18 +221716,18 @@ 66: 66: 66: +66: This run will generate roughly 0 Mb of data +66: 66: There were 3 notes 66: 66: There was 1 warning -66: -66: This run will generate roughly 0 Mb of data 66: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (49 ms) -66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (167 ms total) +66: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (166 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 17 tests from 4 test suites ran. (700 ms total) +66: [==========] 17 tests from 4 test suites ran. (653 ms total) 66: [ PASSED ] 17 tests. -66/81 Test #66: MdrunMpiTests .................................. Passed 0.89 sec +66/81 Test #66: MdrunMpiTests .................................. Passed 0.80 sec test 67 Start 67: MdrunMultiSimTests @@ -221583,12 +221738,22 @@ 67: [----------] Global test environment set-up. 67: [----------] 4 tests from InNvt/MultiSimTest 67: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 -67: Setting the LD random seed to -1094797331 67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +67: You have set rlist larger than the interaction cut-off, but you also have +67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +67: +67: +67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 67: You have set rlist larger than the interaction cut-off, but you also have 67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 67: +67: Setting the LD random seed to -1161830473 +67: Setting the LD random seed to -1310859269 +67: +67: +67: Generated 3 of the 3 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 3 of the 3 non-bonded parameter combinations @@ -221597,9 +221762,9 @@ 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -1299221537 +67: Setting gen_seed to -1076101266 67: -67: Velocities were taken from a Maxwell distribution at 268 K +67: Velocities were taken from a Maxwell distribution at 298 K 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: @@ -221610,6 +221775,12 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data +67: +67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +67: You have set rlist larger than the interaction cut-off, but you also have +67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +67: +67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group System is 9.00 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: @@ -221619,81 +221790,51 @@ 67: 67: 67: There were 2 notes +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 67: You have set rlist larger than the interaction cut-off, but you also have 67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 67: -67: Setting the LD random seed to -101781764 67: Generating 1-4 interactions: fudge = 0.5 -67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Generated 3 of the 3 1-4 parameter combinations -67: -67: Excluding 2 bonded neighbours molecule type 'SOL' -67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -67: You have set rlist larger than the interaction cut-off, but you also have -67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. -67: -67: Setting the LD random seed to -4457221 -67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -67: You have set rlist larger than the interaction cut-off, but you also have -67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. -67: -67: -67: Setting gen_seed to -139199498 -67: -67: Velocities were taken from a Maxwell distribution at 288 K -67: Setting the LD random seed to 2147286909 67: Number of degrees of freedom in T-Coupling group System is 9.00 67: -67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -67: -67: Generated 3 of the 3 non-bonded parameter combinations +67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +67: You are using a plain Coulomb cut-off, which might produce artifacts. +67: You might want to consider using PME electrostatics. 67: -67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: Generated 3 of the 3 1-4 parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 +67: There were 2 notes +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Number of degrees of freedom in T-Coupling group System is 9.00 67: -67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 2 notes +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Number of degrees of freedom in T-Coupling group System is 9.00 67: -67: This run will generate roughly 0 Mb of data +67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +67: You are using a plain Coulomb cut-off, which might produce artifacts. +67: You might want to consider using PME electrostatics. 67: -67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: -67: Excluding 2 bonded neighbours molecule type 'SOL' +67: There were 2 notes +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 67: Generated 3 of the 3 1-4 parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -142115394 +67: Setting gen_seed to -1342439437 67: 67: Velocities were taken from a Maxwell distribution at 278 K 67: -67: Setting gen_seed to -1248378893 -67: -67: Velocities were taken from a Maxwell distribution at 298 K -67: Number of degrees of freedom in T-Coupling group System is 9.00 -67: Number of degrees of freedom in T-Coupling group System is 9.00 -67: -67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: 67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm @@ -221703,6 +221844,19 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data +67: Setting the LD random seed to -152224385 +67: +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Generated 3 of the 3 1-4 parameter combinations +67: +67: Excluding 2 bonded neighbours molecule type 'SOL' +67: +67: Setting gen_seed to -806486089 +67: +67: Velocities were taken from a Maxwell distribution at 288 K +67: +67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: 67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: @@ -221711,47 +221865,45 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data +67: Setting the LD random seed to 1539309533 67: -67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -67: You are using a plain Coulomb cut-off, which might produce artifacts. -67: You might want to consider using PME electrostatics. -67: +67: Generated 3 of the 3 non-bonded parameter combinations 67: +67: Generated 3 of the 3 1-4 parameter combinations 67: -67: There were 2 notes +67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -67: You are using a plain Coulomb cut-off, which might produce artifacts. -67: You might want to consider using PME electrostatics. +67: Setting gen_seed to -1327547205 67: +67: Velocities were taken from a Maxwell distribution at 268 K 67: +67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: -67: There were 2 notes -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: -67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 67: -67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: +67: This run will generate roughly 0 Mb of data 67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 67: 67: This is simulation 1 out of 4 running as a composite GROMACS 67: multi-simulation job. Setup for this simulation: 67: 67: Using 1 MPI process -67: This is simulation 0 out of 4 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: +67: Using 1 OpenMP thread 67: -67: Using 1 MPI process -67: This is simulation 3 out of 4 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: 67: -67: Using 1 MPI process -67: Using 1 OpenMP thread +67: NOTE: The number of threads is not equal to the number of (logical) cpus +67: and the -pin option is set to auto: will not pin threads to cpus. +67: This can lead to significant performance degradation. +67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 2 steps, 0.0 ps. +67: +67: Writing final coordinates. +67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 67: 67: This is simulation 2 out of 4 running as a composite GROMACS 67: multi-simulation job. Setup for this simulation: @@ -221759,25 +221911,23 @@ 67: Using 1 MPI process 67: Using 1 OpenMP thread 67: -67: Using 1 OpenMP thread -67: -67: Using 1 OpenMP thread -67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 2 steps, 0.0 ps. 67: -67: NOTE: The number of threads is not equal to the number of (logical) cpus -67: and the -pin option is set to auto: will not pin threads to cpus. -67: This can lead to significant performance degradation. -67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: Writing final coordinates. +67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +67: +67: This is simulation 0 out of 4 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: +67: +67: Using 1 MPI process +67: Using 1 OpenMP thread 67: -67: NOTE: The number of threads is not equal to the number of (logical) cpus -67: and the -pin option is set to auto: will not pin threads to cpus. -67: This can lead to significant performance degradation. -67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. @@ -221785,49 +221935,32 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'spc2' 67: 2 steps, 0.0 ps. -67: starting mdrun 'spc2' -67: 2 steps, 0.0 ps. -67: starting mdrun 'spc2' -67: 2 steps, 0.0 ps. -67: starting mdrun 'spc2' -67: 2 steps, 0.0 ps. 67: 67: Writing final coordinates. +67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 67: -67: Writing final coordinates. +67: This is simulation 3 out of 4 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: +67: +67: Using 1 MPI process +67: Using 1 OpenMP thread 67: -67: Writing final coordinates. +67: +67: NOTE: The number of threads is not equal to the number of (logical) cpus +67: and the -pin option is set to auto: will not pin threads to cpus. +67: This can lead to significant performance degradation. +67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 2 steps, 0.0 ps. 67: 67: Writing final coordinates. -67: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (12 ms) +67: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (9 ms) 67: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 67: You have set rlist larger than the interaction cut-off, but you also have 67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 67: -67: Setting the LD random seed to 402626303 -67: Generating 1-4 interactions: fudge = 0.5 -67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -67: You have set rlist larger than the interaction cut-off, but you also have -67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. -67: -67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Generated 3 of the 3 1-4 parameter combinations -67: Setting the LD random seed to -605062146 -67: -67: Excluding 2 bonded neighbours molecule type 'SOL' -67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Generated 3 of the 3 1-4 parameter combinations -67: -67: Setting gen_seed to 2129652477 -67: -67: Velocities were taken from a Maxwell distribution at 298 K 67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group System is 9.00 67: @@ -221838,31 +221971,29 @@ 67: 67: 67: There were 2 notes -67: Number of degrees of freedom in T-Coupling group System is 9.00 -67: -67: Excluding 2 bonded neighbours molecule type 'SOL' -67: -67: Setting gen_seed to -546964516 -67: -67: Velocities were taken from a Maxwell distribution at 278 K -67: -67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -67: -67: -67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 67: -67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm +67: This is simulation 0 out of 2 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: 67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm +67: Using 2 MPI processes +67: Using 1 OpenMP thread per MPI process 67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: This run will generate roughly 0 Mb of data -67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm +67: NOTE: The number of threads is not equal to the number of (logical) cpus +67: and the -pin option is set to auto: will not pin threads to cpus. +67: This can lead to significant performance degradation. +67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 2 steps, 0.0 ps. 67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm +67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +67: You have set rlist larger than the interaction cut-off, but you also have +67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: Generating 1-4 interactions: fudge = 0.5 +67: Number of degrees of freedom in T-Coupling group System is 9.00 67: 67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -221871,82 +222002,54 @@ 67: 67: 67: There were 2 notes -67: -67: This run will generate roughly 0 Mb of data 67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 -67: 67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 67: -67: This is simulation 0 out of 2 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: -67: -67: Using 2 MPI processes 67: This is simulation 1 out of 2 running as a composite GROMACS 67: multi-simulation job. Setup for this simulation: 67: 67: Using 2 MPI processes 67: Using 1 OpenMP thread per MPI process 67: -67: Using 1 OpenMP thread per MPI process -67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). -67: -67: NOTE: The number of threads is not equal to the number of (logical) cpus -67: and the -pin option is set to auto: will not pin threads to cpus. -67: This can lead to significant performance degradation. -67: Consider using -pin on (and -pinoffset in case you run multiple jobs). -67: starting mdrun 'spc2' -67: 2 steps, 0.0 ps. 67: starting mdrun 'spc2' 67: 2 steps, 0.0 ps. +67: Setting the LD random seed to -185434245 67: -67: Writing final coordinates. -67: -67: NOTE: 18 % of the run time was spent in domain decomposition, -67: 2 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) +67: Generated 3 of the 3 non-bonded parameter combinations 67: -67: NOTE: 24 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options +67: Generated 3 of the 3 1-4 parameter combinations 67: -67: Writing final coordinates. +67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: NOTE: 34 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (15 ms) -67: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 +67: Setting gen_seed to -1317076996 67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -67: You have set rlist larger than the interaction cut-off, but you also have -67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +67: Velocities were taken from a Maxwell distribution at 298 K 67: -67: Setting the LD random seed to -2305 +67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: -67: Generated 3 of the 3 non-bonded parameter combinations +67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: -67: Generated 3 of the 3 1-4 parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 +67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 67: -67: Excluding 2 bonded neighbours molecule type 'SOL' +67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: Setting gen_seed to -545325091 +67: This run will generate roughly 0 Mb of data +67: Setting the LD random seed to -508151841 67: -67: Velocities were taken from a Maxwell distribution at 268 K -67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: Generated 3 of the 3 non-bonded parameter combinations 67: -67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -67: You are using a plain Coulomb cut-off, which might produce artifacts. -67: You might want to consider using PME electrostatics. +67: Generated 3 of the 3 1-4 parameter combinations 67: +67: Excluding 2 bonded neighbours molecule type 'SOL' 67: +67: Setting gen_seed to -479496225 67: -67: There were 2 notes +67: Velocities were taken from a Maxwell distribution at 278 K 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: @@ -221957,53 +222060,64 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -67: You have set rlist larger than the interaction cut-off, but you also have -67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. -67: -67: Setting the LD random seed to -293807105 -67: Generating 1-4 interactions: fudge = 0.5 +67: Setting the LD random seed to -16781333 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Generated 3 of the 3 1-4 parameter combinations 67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -67: You have set rlist larger than the interaction cut-off, but you also have -67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +67: Excluding 2 bonded neighbours molecule type 'SOL' 67: +67: Setting gen_seed to -370415633 67: -67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -67: For a correct single-point energy evaluation with nsteps = 0, use -67: continuation = yes to avoid constraining the input coordinates. +67: Velocities were taken from a Maxwell distribution at 278 K 67: -67: Setting the LD random seed to -336085058 +67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: -67: Excluding 2 bonded neighbours molecule type 'SOL' +67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: -67: Setting gen_seed to -8421377 +67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 67: -67: Velocities were taken from a Maxwell distribution at 288 K +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data +67: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (4 ms) +67: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 +67: Setting the LD random seed to -37766561 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Generated 3 of the 3 1-4 parameter combinations 67: +67: Excluding 2 bonded neighbours molecule type 'SOL' +67: +67: Setting gen_seed to 2138565093 +67: +67: Velocities were taken from a Maxwell distribution at 298 K +67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -67: Generating 1-4 interactions: fudge = 0.5 -67: Number of degrees of freedom in T-Coupling group System is 9.00 67: -67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -67: You are using a plain Coulomb cut-off, which might produce artifacts. -67: You might want to consider using PME electrostatics. +67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: There were 2 notes +67: This run will generate roughly 0 Mb of data +67: Setting the LD random seed to -404818347 +67: +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Generated 3 of the 3 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: +67: Setting gen_seed to -1476666956 +67: +67: Velocities were taken from a Maxwell distribution at 288 K +67: +67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +67: 67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: 67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm @@ -222011,11 +222125,17 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data +67: Setting the LD random seed to -86675783 67: -67: Setting gen_seed to 733915007 +67: Generated 3 of the 3 non-bonded parameter combinations 67: -67: Velocities were taken from a Maxwell distribution at 298 K -67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: Generated 3 of the 3 1-4 parameter combinations +67: +67: Excluding 2 bonded neighbours molecule type 'SOL' +67: +67: Setting gen_seed to -9470721 +67: +67: Velocities were taken from a Maxwell distribution at 268 K 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: @@ -222027,133 +222147,210 @@ 67: 67: This run will generate roughly 0 Mb of data 67: -67: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +67: Writing final coordinates. +67: +67: NOTE: 38 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options +67: +67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +67: You have set rlist larger than the interaction cut-off, but you also have +67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +67: +67: Generating 1-4 interactions: fudge = 0.5 +67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: +67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: -67: There were 3 notes +67: There were 2 notes 67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 67: You have set rlist larger than the interaction cut-off, but you also have 67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 67: -67: Setting the LD random seed to -176165915 +67: Generating 1-4 interactions: fudge = 0.5 67: -67: Generated 3 of the 3 non-bonded parameter combinations +67: Writing final coordinates. 67: -67: Generated 3 of the 3 1-4 parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 +67: NOTE: 34 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options 67: -67: Excluding 2 bonded neighbours molecule type 'SOL' +67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +67: You have set rlist larger than the interaction cut-off, but you also have +67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 67: -67: Setting gen_seed to -1611850081 67: -67: Velocities were taken from a Maxwell distribution at 278 K +67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +67: For a correct single-point energy evaluation with nsteps = 0, use +67: continuation = yes to avoid constraining the input coordinates. +67: +67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group System is 9.00 67: -67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +67: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +67: You are using a plain Coulomb cut-off, which might produce artifacts. +67: You might want to consider using PME electrostatics. 67: -67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: There were 3 notes 67: -67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +67: You have set rlist larger than the interaction cut-off, but you also have +67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +67: +67: Generating 1-4 interactions: fudge = 0.5 +67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: +67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 2 notes -67: -67: This run will generate roughly 0 Mb of data -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 67: -67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +67: This is simulation 1 out of 4 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: 67: -67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +67: Using 1 MPI process +67: Using 1 OpenMP thread 67: -67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 67: -67: This is simulation 3 out of 4 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: +67: NOTE: The number of threads is not equal to the number of (logical) cpus +67: and the -pin option is set to auto: will not pin threads to cpus. +67: This can lead to significant performance degradation. +67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 1 steps, 0.0 ps. 67: -67: Using 1 MPI process -67: This is simulation 1 out of 4 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: +67: Note: The number of steps is not consistent across multi simulations, +67: but we are proceeding anyway! 67: -67: Using 1 MPI process -67: This is simulation 0 out of 4 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: +67: Writing final coordinates. +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 67: -67: Using 1 MPI process 67: This is simulation 2 out of 4 running as a composite GROMACS 67: multi-simulation job. Setup for this simulation: 67: 67: Using 1 MPI process 67: Using 1 OpenMP thread 67: -67: Using 1 OpenMP thread -67: -67: Using 1 OpenMP thread -67: -67: Using 1 OpenMP thread -67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 2 steps, 0.0 ps. +67: +67: Note: The number of steps is not consistent across multi simulations, +67: but we are proceeding anyway! +67: +67: Writing final coordinates. +67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: +67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +67: You are using a plain Coulomb cut-off, which might produce artifacts. +67: You might want to consider using PME electrostatics. +67: +67: +67: +67: There were 2 notes +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +67: +67: This is simulation 3 out of 4 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: +67: +67: Using 1 MPI process +67: Using 1 OpenMP thread 67: -67: NOTE: The number of threads is not equal to the number of (logical) cpus -67: and the -pin option is set to auto: will not pin threads to cpus. -67: This can lead to significant performance degradation. -67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 3 steps, 0.0 ps. +67: +67: Note: The number of steps is not consistent across multi simulations, +67: but we are proceeding anyway! +67: +67: Writing final coordinates. +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +67: +67: This is simulation 0 out of 4 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: +67: +67: Using 1 MPI process +67: Using 1 OpenMP thread +67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'spc2' -67: 3 steps, 0.0 ps. -67: starting mdrun 'spc2' -67: 1 steps, 0.0 ps. -67: starting mdrun 'spc2' 67: 0 steps, 0.0 ps. -67: starting mdrun 'spc2' -67: 2 steps, 0.0 ps. 67: 67: Note: The number of steps is not consistent across multi simulations, 67: but we are proceeding anyway! 67: -67: Note: The number of steps is not consistent across multi simulations, -67: but we are proceeding anyway! +67: NOTE: 16 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (5 ms) +67: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 +67: +67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +67: You have set rlist larger than the interaction cut-off, but you also have +67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +67: +67: Generating 1-4 interactions: fudge = 0.5 +67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: +67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +67: You are using a plain Coulomb cut-off, which might produce artifacts. +67: You might want to consider using PME electrostatics. 67: -67: Note: The number of steps is not consistent across multi simulations, -67: but we are proceeding anyway! +67: +67: +67: There were 2 notes +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +67: +67: This is simulation 1 out of 2 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: +67: +67: Using 2 MPI processes +67: Using 1 OpenMP thread per MPI process +67: +67: +67: NOTE: The number of threads is not equal to the number of (logical) cpus +67: and the -pin option is set to auto: will not pin threads to cpus. +67: This can lead to significant performance degradation. +67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 1 steps, 0.0 ps. 67: 67: Note: The number of steps is not consistent across multi simulations, 67: but we are proceeding anyway! 67: 67: Writing final coordinates. 67: -67: Writing final coordinates. +67: NOTE: 18 % of the run time was spent in domain decomposition, +67: 2 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: Writing final coordinates. -67: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (8 ms) -67: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 +67: NOTE: 24 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 67: You have set rlist larger than the interaction cut-off, but you also have @@ -222164,8 +222361,43 @@ 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -32074241 67: Generating 1-4 interactions: fudge = 0.5 +67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: +67: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +67: You are using a plain Coulomb cut-off, which might produce artifacts. +67: You might want to consider using PME electrostatics. +67: +67: +67: +67: There were 3 notes +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +67: +67: This is simulation 0 out of 2 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: +67: +67: Using 2 MPI processes +67: Using 1 OpenMP thread per MPI process +67: +67: +67: NOTE: The number of threads is not equal to the number of (logical) cpus +67: and the -pin option is set to auto: will not pin threads to cpus. +67: This can lead to significant performance degradation. +67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 0 steps, 0.0 ps. +67: +67: Note: The number of steps is not consistent across multi simulations, +67: but we are proceeding anyway! +67: +67: NOTE: 22 % of the run time was spent in domain decomposition, +67: 11 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: +67: NOTE: 6 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options +67: Setting the LD random seed to -814391299 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -222173,10 +222405,9 @@ 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -1093141121 +67: Setting gen_seed to -335994981 67: -67: Velocities were taken from a Maxwell distribution at 298 K -67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: Velocities were taken from a Maxwell distribution at 278 K 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: @@ -222187,32 +222418,17 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: -67: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -67: You are using a plain Coulomb cut-off, which might produce artifacts. -67: You might want to consider using PME electrostatics. -67: -67: -67: -67: There were 3 notes -67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -67: You have set rlist larger than the interaction cut-off, but you also have -67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. -67: -67: Setting the LD random seed to -134217729 +67: Setting the LD random seed to -67379393 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Generated 3 of the 3 1-4 parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -306190337 +67: Setting gen_seed to 1341910391 67: -67: Velocities were taken from a Maxwell distribution at 278 K -67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: Velocities were taken from a Maxwell distribution at 298 K 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: @@ -222223,120 +222439,146 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data +67: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (4 ms) +67: [----------] 4 tests from InNvt/MultiSimTest (25 ms total) 67: -67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +67: [----------] 2 tests from InNvt/MultiSimTerminationTest +67: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +67: +67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +67: You have set rlist larger than the interaction cut-off, but you also have +67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +67: +67: Generating 1-4 interactions: fudge = 0.5 +67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: +67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 2 notes -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 -67: -67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 -67: -67: This is simulation 0 out of 2 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 67: -67: Using 2 MPI processes -67: This is simulation 1 out of 2 running as a composite GROMACS +67: This is simulation 0 out of 4 running as a composite GROMACS 67: multi-simulation job. Setup for this simulation: 67: -67: Using 2 MPI processes -67: Using 1 OpenMP thread per MPI process -67: -67: Using 1 OpenMP thread per MPI process -67: +67: Using 1 MPI process +67: Using 1 OpenMP thread 67: -67: NOTE: The number of threads is not equal to the number of (logical) cpus -67: and the -pin option is set to auto: will not pin threads to cpus. -67: This can lead to significant performance degradation. -67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'spc2' -67: 0 steps, 0.0 ps. -67: starting mdrun 'spc2' -67: 1 steps, 0.0 ps. +67: 100 steps, 0.1 ps. 67: -67: Note: The number of steps is not consistent across multi simulations, -67: but we are proceeding anyway! +67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +67: You have set rlist larger than the interaction cut-off, but you also have +67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 67: -67: Note: The number of steps is not consistent across multi simulations, -67: but we are proceeding anyway! +67: Generating 1-4 interactions: fudge = 0.5 +67: Number of degrees of freedom in T-Coupling group System is 9.00 67: -67: NOTE: 35 % of the run time was spent in domain decomposition, -67: 6 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) +67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +67: You are using a plain Coulomb cut-off, which might produce artifacts. +67: You might want to consider using PME electrostatics. 67: -67: Writing final coordinates. 67: -67: NOTE: 34 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (8 ms) -67: [----------] 4 tests from InNvt/MultiSimTest (47 ms total) 67: -67: [----------] 2 tests from InNvt/MultiSimTerminationTest -67: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +67: There were 2 notes +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 +67: +67: This is simulation 1 out of 4 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: +67: +67: Using 1 MPI process +67: Using 1 OpenMP thread +67: +67: +67: NOTE: The number of threads is not equal to the number of (logical) cpus +67: and the -pin option is set to auto: will not pin threads to cpus. +67: This can lead to significant performance degradation. +67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 100 steps, 0.1 ps. 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 67: You have set rlist larger than the interaction cut-off, but you also have 67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 67: -67: Setting the LD random seed to 1744650222 67: Generating 1-4 interactions: fudge = 0.5 +67: Number of degrees of freedom in T-Coupling group System is 9.00 67: -67: Generated 3 of the 3 non-bonded parameter combinations +67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +67: You are using a plain Coulomb cut-off, which might produce artifacts. +67: You might want to consider using PME electrostatics. 67: -67: Generated 3 of the 3 1-4 parameter combinations 67: -67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -1342341284 +67: There were 2 notes +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 67: -67: Velocities were taken from a Maxwell distribution at 268 K +67: This is simulation 3 out of 4 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: 67: -67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +67: Using 1 MPI process +67: Using 1 OpenMP thread 67: -67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm +67: NOTE: The number of threads is not equal to the number of (logical) cpus +67: and the -pin option is set to auto: will not pin threads to cpus. +67: This can lead to significant performance degradation. +67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 100 steps, 0.1 ps. 67: +67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +67: You have set rlist larger than the interaction cut-off, but you also have +67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +67: +67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group System is 9.00 67: -67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: 67: There were 2 notes -67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 67: -67: This run will generate roughly 0 Mb of data -67: Setting the LD random seed to -23593514 +67: This is simulation 2 out of 4 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: +67: +67: Using 1 MPI process +67: Using 1 OpenMP thread 67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -67: You have set rlist larger than the interaction cut-off, but you also have -67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 67: +67: NOTE: The number of threads is not equal to the number of (logical) cpus +67: and the -pin option is set to auto: will not pin threads to cpus. +67: This can lead to significant performance degradation. +67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 100 steps, 0.1 ps. +67: Setting the LD random seed to -145756164 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Generated 3 of the 3 1-4 parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -824221713 +67: Setting gen_seed to -83906625 67: -67: Velocities were taken from a Maxwell distribution at 288 K -67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: Velocities were taken from a Maxwell distribution at 298 K 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: @@ -222346,44 +222588,39 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: +67: This run will generate roughly 0 Mb of data +67: Setting the LD random seed to -721821709 67: -67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -67: You are using a plain Coulomb cut-off, which might produce artifacts. -67: You might want to consider using PME electrostatics. -67: +67: Generated 3 of the 3 non-bonded parameter combinations 67: +67: Generated 3 of the 3 1-4 parameter combinations 67: -67: There were 2 notes -67: This run will generate roughly 0 Mb of data +67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -67: You have set rlist larger than the interaction cut-off, but you also have -67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +67: Setting gen_seed to 1979711485 67: -67: Setting the LD random seed to -1546195601 +67: Velocities were taken from a Maxwell distribution at 278 K 67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -67: You have set rlist larger than the interaction cut-off, but you also have -67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: +67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: Setting the LD random seed to -877417637 +67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 67: -67: Generated 3 of the 3 1-4 parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 +67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: Excluding 2 bonded neighbours molecule type 'SOL' +67: This run will generate roughly 0 Mb of data +67: Setting the LD random seed to -540196943 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Generated 3 of the 3 1-4 parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: -67: Setting gen_seed to 2143753135 +67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Velocities were taken from a Maxwell distribution at 298 K -67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: Setting gen_seed to -27871682 +67: +67: Velocities were taken from a Maxwell distribution at 288 K 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: @@ -222394,21 +222631,17 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data +67: Setting the LD random seed to -2014349316 67: -67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -67: You are using a plain Coulomb cut-off, which might produce artifacts. -67: You might want to consider using PME electrostatics. -67: -67: +67: Generated 3 of the 3 non-bonded parameter combinations 67: -67: There were 2 notes +67: Generated 3 of the 3 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to 2003263486 +67: Setting gen_seed to -273203205 67: -67: Velocities were taken from a Maxwell distribution at 278 K -67: Number of degrees of freedom in T-Coupling group System is 9.00 +67: Velocities were taken from a Maxwell distribution at 268 K 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: @@ -222418,42 +222651,44 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -67: You are using a plain Coulomb cut-off, which might produce artifacts. -67: You might want to consider using PME electrostatics. -67: -67: -67: -67: There were 2 notes -67: 67: This run will generate roughly 0 Mb of data -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 67: -67: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 +67: Step 10: Run time exceeded 0.000 hours, will terminate the run within 2 steps 67: -67: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 +67: NOTE: 22 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 67: -67: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 67: -67: This is simulation 2 out of 4 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: -67: -67: Using 1 MPI process 67: This is simulation 0 out of 4 running as a composite GROMACS 67: multi-simulation job. Setup for this simulation: 67: 67: Using 1 MPI process 67: Using 1 OpenMP thread 67: -67: This is simulation 3 out of 4 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: 67: -67: Using 1 MPI process -67: Using 1 OpenMP thread +67: NOTE: The number of threads is not equal to the number of (logical) cpus +67: and the -pin option is set to auto: will not pin threads to cpus. +67: This can lead to significant performance degradation. +67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 13 steps, 0.0 ps (continuing from step 11, 0.0 ps). +67: +67: Note: The initial step is not consistent across multi simulations, +67: but we are proceeding anyway! +67: +67: Writing final coordinates. +67: +67: Step 14: Run time exceeded 0.000 hours, will terminate the run within 2 steps +67: +67: NOTE: 12 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +67: 67: 67: This is simulation 1 out of 4 running as a composite GROMACS 67: multi-simulation job. Setup for this simulation: @@ -222461,232 +222696,226 @@ 67: Using 1 MPI process 67: Using 1 OpenMP thread 67: -67: Using 1 OpenMP thread -67: 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 17 steps, 0.0 ps (continuing from step 15, 0.0 ps). 67: -67: NOTE: The number of threads is not equal to the number of (logical) cpus -67: and the -pin option is set to auto: will not pin threads to cpus. -67: This can lead to significant performance degradation. -67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: Note: The initial step is not consistent across multi simulations, +67: but we are proceeding anyway! +67: +67: Writing final coordinates. +67: +67: Step 12: Run time exceeded 0.000 hours, will terminate the run within 2 steps +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +67: +67: +67: This is simulation 3 out of 4 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: +67: +67: Using 1 MPI process +67: Using 1 OpenMP thread 67: -67: NOTE: The number of threads is not equal to the number of (logical) cpus -67: and the -pin option is set to auto: will not pin threads to cpus. -67: This can lead to significant performance degradation. -67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'spc2' -67: 100 steps, 0.1 ps. -67: starting mdrun 'spc2' -67: 100 steps, 0.1 ps. -67: starting mdrun 'spc2' -67: 100 steps, 0.1 ps. -67: starting mdrun 'spc2' -67: 100 steps, 0.1 ps. +67: 15 steps, 0.0 ps (continuing from step 13, 0.0 ps). 67: -67: Step 15: Run time exceeded 0.000 hours, will terminate the run within 2 steps -67: -67: Step 10: Run time exceeded 0.000 hours, will terminate the run within 2 steps +67: Note: The initial step is not consistent across multi simulations, +67: but we are proceeding anyway! 67: -67: Step 9: Run time exceeded 0.000 hours, will terminate the run within 2 steps +67: Writing final coordinates. 67: 67: Step 8: Run time exceeded 0.000 hours, will terminate the run within 2 steps 67: -67: NOTE: 11 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 11 % of the run time was spent in pair search, +67: NOTE: 23 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -67: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 67: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -67: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 -67: -67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 -67: -67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 -67: 67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 67: 67: -67: This is simulation 0 out of 4 running as a composite GROMACS +67: This is simulation 2 out of 4 running as a composite GROMACS 67: multi-simulation job. Setup for this simulation: 67: 67: Using 1 MPI process +67: Using 1 OpenMP thread 67: -67: This is simulation 3 out of 4 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: 67: -67: Using 1 MPI process +67: NOTE: The number of threads is not equal to the number of (logical) cpus +67: and the -pin option is set to auto: will not pin threads to cpus. +67: This can lead to significant performance degradation. +67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 11 steps, 0.0 ps (continuing from step 9, 0.0 ps). 67: -67: This is simulation 1 out of 4 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: +67: Note: The initial step is not consistent across multi simulations, +67: but we are proceeding anyway! 67: -67: Using 1 MPI process +67: Writing final coordinates. +67: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (7 ms) +67: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 67: -67: This is simulation 2 out of 4 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: +67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +67: You have set rlist larger than the interaction cut-off, but you also have +67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 67: -67: Using 1 MPI process -67: Using 1 OpenMP thread +67: Generating 1-4 interactions: fudge = 0.5 +67: Number of degrees of freedom in T-Coupling group System is 9.00 67: -67: Using 1 OpenMP thread +67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +67: You are using a plain Coulomb cut-off, which might produce artifacts. +67: You might want to consider using PME electrostatics. 67: -67: Using 1 OpenMP thread 67: -67: Using 1 OpenMP thread 67: +67: There were 2 notes +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 67: -67: NOTE: The number of threads is not equal to the number of (logical) cpus -67: and the -pin option is set to auto: will not pin threads to cpus. -67: This can lead to significant performance degradation. -67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: This is simulation 1 out of 2 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: 67: -67: NOTE: The number of threads is not equal to the number of (logical) cpus -67: and the -pin option is set to auto: will not pin threads to cpus. -67: This can lead to significant performance degradation. -67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: Using 2 MPI processes +67: Using 1 OpenMP thread per MPI process 67: -67: NOTE: The number of threads is not equal to the number of (logical) cpus -67: and the -pin option is set to auto: will not pin threads to cpus. -67: This can lead to significant performance degradation. -67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: 67: NOTE: The number of threads is not equal to the number of (logical) cpus 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'spc2' -67: 12 steps, 0.0 ps (continuing from step 10, 0.0 ps). -67: starting mdrun 'spc2' -67: 13 steps, 0.0 ps (continuing from step 11, 0.0 ps). -67: starting mdrun 'spc2' -67: 18 steps, 0.0 ps (continuing from step 16, 0.0 ps). -67: starting mdrun 'spc2' -67: 11 steps, 0.0 ps (continuing from step 9, 0.0 ps). -67: -67: Note: The initial step is not consistent across multi simulations, -67: but we are proceeding anyway! +67: 100 steps, 0.1 ps. 67: -67: Note: The initial step is not consistent across multi simulations, -67: but we are proceeding anyway! +67: Step 6: Run time exceeded 0.000 hours, will terminate the run within 2 steps 67: -67: Note: The initial step is not consistent across multi simulations, -67: but we are proceeding anyway! -67: -67: Note: The initial step is not consistent across multi simulations, -67: but we are proceeding anyway! 67: -67: Writing final coordinates. +67: Dynamic load balancing report: +67: DLB was off during the run due to low measured imbalance. +67: Average load imbalance: 7.8%. +67: The balanceable part of the MD step is 17%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 1.3%. 67: -67: Writing final coordinates. 67: -67: Writing final coordinates. +67: NOTE: 27 % of the run time was spent in domain decomposition, +67: 6 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: Writing final coordinates. -67: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (9 ms) -67: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 +67: NOTE: 23 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 67: You have set rlist larger than the interaction cut-off, but you also have 67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 67: +67: Generating 1-4 interactions: fudge = 0.5 +67: Number of degrees of freedom in T-Coupling group System is 9.00 67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -67: You have set rlist larger than the interaction cut-off, but you also have -67: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +67: You are using a plain Coulomb cut-off, which might produce artifacts. +67: You might want to consider using PME electrostatics. 67: -67: Setting the LD random seed to -548423298 -67: Setting the LD random seed to 2004877311 67: -67: Generated 3 of the 3 non-bonded parameter combinations 67: -67: Generated 3 of the 3 1-4 parameter combinations +67: There were 2 notes +67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +67: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 67: -67: Generated 3 of the 3 non-bonded parameter combinations +67: This is simulation 0 out of 2 running as a composite GROMACS +67: multi-simulation job. Setup for this simulation: 67: -67: Generated 3 of the 3 1-4 parameter combinations +67: Using 2 MPI processes +67: Using 1 OpenMP thread per MPI process 67: -67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Excluding 2 bonded neighbours molecule type 'SOL' -67: Generating 1-4 interactions: fudge = 0.5 -67: Generating 1-4 interactions: fudge = 0.5 +67: NOTE: The number of threads is not equal to the number of (logical) cpus +67: and the -pin option is set to auto: will not pin threads to cpus. +67: This can lead to significant performance degradation. +67: Consider using -pin on (and -pinoffset in case you run multiple jobs). +67: starting mdrun 'spc2' +67: 100 steps, 0.1 ps. 67: -67: Setting gen_seed to 1329070041 +67: Step 6: Run time exceeded 0.000 hours, will terminate the run within 2 steps 67: -67: Velocities were taken from a Maxwell distribution at 278 K 67: -67: Setting gen_seed to -641222280 +67: Dynamic load balancing report: +67: DLB was off during the run due to low measured imbalance. +67: Average load imbalance: 9.3%. +67: The balanceable part of the MD step is 17%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 1.6%. 67: -67: Velocities were taken from a Maxwell distribution at 298 K -67: Number of degrees of freedom in T-Coupling group System is 9.00 -67: Number of degrees of freedom in T-Coupling group System is 9.00 67: -67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +67: NOTE: 26 % of the run time was spent in domain decomposition, +67: 5 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: +67: NOTE: 24 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options +67: Setting the LD random seed to 2139029115 +67: +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Generated 3 of the 3 1-4 parameter combinations +67: +67: Excluding 2 bonded neighbours molecule type 'SOL' 67: +67: Setting gen_seed to 2145383870 +67: +67: Velocities were taken from a Maxwell distribution at 298 K 67: 67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: 67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm -67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: 67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data +67: Setting the LD random seed to -556282045 67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm +67: Generated 3 of the 3 non-bonded parameter combinations 67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: Generated 3 of the 3 1-4 parameter combinations 67: -67: This run will generate roughly 0 Mb of data +67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -67: You are using a plain Coulomb cut-off, which might produce artifacts. -67: You might want to consider using PME electrostatics. +67: Setting gen_seed to -8400899 67: +67: Velocities were taken from a Maxwell distribution at 278 K 67: +67: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 67: -67: There were 2 notes +67: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 67: -67: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -67: You are using a plain Coulomb cut-off, which might produce artifacts. -67: You might want to consider using PME electrostatics. +67: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: +67: This run will generate roughly 0 Mb of data +67: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (7 ms) +67: [----------] 2 tests from InNvt/MultiSimTerminationTest (14 ms total) 67: -67: There were 2 notes +67: [----------] Global test environment tear-down +67: [==========] 6 tests from 2 test suites ran. (67 ms total) +67: [ PASSED ] 6 tests. 67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -67: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 +67: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 67: -67: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 67: 67: This is simulation 1 out of 2 running as a composite GROMACS 67: multi-simulation job. Setup for this simulation: 67: 67: Using 2 MPI processes -67: This is simulation 0 out of 2 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: -67: -67: Using 2 MPI processes -67: Using 1 OpenMP thread per MPI process -67: 67: Using 1 OpenMP thread per MPI process 67: 67: @@ -222694,65 +222923,18 @@ 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). -67: -67: NOTE: The number of threads is not equal to the number of (logical) cpus -67: and the -pin option is set to auto: will not pin threads to cpus. -67: This can lead to significant performance degradation. -67: Consider using -pin on (and -pinoffset in case you run multiple jobs). -67: starting mdrun 'spc2' -67: 100 steps, 0.1 ps. 67: starting mdrun 'spc2' -67: 100 steps, 0.1 ps. -67: -67: Step 2: Run time exceeded 0.000 hours, will terminate the run within 2 steps +67: 9 steps, 0.0 ps (continuing from step 7, 0.0 ps). 67: -67: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps -67: -67: -67: Dynamic load balancing report: -67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 16.8%. -67: The balanceable part of the MD step is 13%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 2.2%. -67: -67: -67: -67: Dynamic load balancing report: -67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 5.9%. -67: The balanceable part of the MD step is 15%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.9%. -67: -67: -67: NOTE: 24 % of the run time was spent in domain decomposition, -67: 4 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 26 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: -67: NOTE: 24 % of the run time was spent in domain decomposition, -67: 4 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) +67: Writing final coordinates. 67: -67: NOTE: 24 % of the run time was spent communicating energies, +67: NOTE: 38 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options -67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 67: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 67: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -67: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 -67: 67: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 67: 67: -67: This is simulation 1 out of 2 running as a composite GROMACS -67: multi-simulation job. Setup for this simulation: -67: -67: Using 2 MPI processes -67: Using 1 OpenMP thread per MPI process -67: -67: 67: This is simulation 0 out of 2 running as a composite GROMACS 67: multi-simulation job. Setup for this simulation: 67: @@ -222764,38 +222946,14 @@ 67: and the -pin option is set to auto: will not pin threads to cpus. 67: This can lead to significant performance degradation. 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). -67: -67: NOTE: The number of threads is not equal to the number of (logical) cpus -67: and the -pin option is set to auto: will not pin threads to cpus. -67: This can lead to significant performance degradation. -67: Consider using -pin on (and -pinoffset in case you run multiple jobs). -67: starting mdrun 'spc2' -67: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). -67: -67: Note: The initial step is not consistent across multi simulations, -67: but we are proceeding anyway! 67: starting mdrun 'spc2' -67: 5 steps, 0.0 ps (continuing from step 3, 0.0 ps). -67: -67: Note: The initial step is not consistent across multi simulations, -67: but we are proceeding anyway! +67: 9 steps, 0.0 ps (continuing from step 7, 0.0 ps). 67: 67: Writing final coordinates. 67: -67: Writing final coordinates. -67: -67: NOTE: 37 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: -67: NOTE: 37 % of the run time was spent communicating energies, +67: NOTE: 38 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options -67: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (9 ms) -67: [----------] 2 tests from InNvt/MultiSimTerminationTest (19 ms total) -67: -67: [----------] Global test environment tear-down -67: [==========] 6 tests from 2 test suites ran. (104 ms total) -67: [ PASSED ] 6 tests. -67/81 Test #67: MdrunMultiSimTests ............................. Passed 0.27 sec +67/81 Test #67: MdrunMultiSimTests ............................. Passed 0.22 sec test 68 Start 68: MdrunMultiSimReplexTests @@ -222807,12 +222965,32 @@ 68: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest 68: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 68: -68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +68: You have set rlist larger than the interaction cut-off, but you also have +68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +68: +68: +68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +68: You have set rlist larger than the interaction cut-off, but you also have +68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +68: +68: +68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 68: You have set rlist larger than the interaction cut-off, but you also have 68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 68: -68: Setting the LD random seed to -275843105 68: Generating 1-4 interactions: fudge = 0.5 +68: Number of degrees of freedom in T-Coupling group System is 9.00 +68: +68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +68: You are using a plain Coulomb cut-off, which might produce artifacts. +68: You might want to consider using PME electrostatics. +68: +68: +68: +68: There were 2 notes +68: Setting the LD random seed to -1073776705 +68: Setting the LD random seed to 2109731182 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -222820,10 +222998,9 @@ 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Setting gen_seed to 534345159 +68: Setting gen_seed to -1090662494 68: -68: Velocities were taken from a Maxwell distribution at 268 K -68: Number of degrees of freedom in T-Coupling group System is 9.00 +68: Velocities were taken from a Maxwell distribution at 288 K 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: @@ -222833,104 +223010,85 @@ 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: -68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -68: You are using a plain Coulomb cut-off, which might produce artifacts. -68: You might want to consider using PME electrostatics. -68: -68: -68: 68: This run will generate roughly 0 Mb of data -68: -68: There were 2 notes -68: -68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -68: You have set rlist larger than the interaction cut-off, but you also have -68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. -68: -68: Setting the LD random seed to -84185297 +68: Setting the LD random seed to 2077458110 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations -68: Generating 1-4 interactions: fudge = 0.5 68: -68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -68: You have set rlist larger than the interaction cut-off, but you also have -68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +68: Excluding 2 bonded neighbours molecule type 'SOL' 68: +68: Setting gen_seed to -673588626 68: -68: Excluding 2 bonded neighbours molecule type 'SOL' -68: Setting the LD random seed to -135332406 +68: Velocities were taken from a Maxwell distribution at 278 K 68: -68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -68: You have set rlist larger than the interaction cut-off, but you also have -68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: +68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 68: -68: Setting gen_seed to -1275134209 +68: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 68: -68: Velocities were taken from a Maxwell distribution at 298 K -68: Setting the LD random seed to 1607991295 -68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: -68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -68: Generating 1-4 interactions: fudge = 0.5 +68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm +68: Setting gen_seed to -24723 68: -68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -68: You are using a plain Coulomb cut-off, which might produce artifacts. -68: You might want to consider using PME electrostatics. +68: Velocities were taken from a Maxwell distribution at 298 K 68: +68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: +68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data +68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: -68: Excluding 2 bonded neighbours molecule type 'SOL' -68: -68: There were 2 notes +68: This run will generate roughly 0 Mb of data 68: Generating 1-4 interactions: fudge = 0.5 +68: Number of degrees of freedom in T-Coupling group System is 9.00 68: -68: Generated 3 of the 3 non-bonded parameter combinations -68: -68: Generated 3 of the 3 1-4 parameter combinations -68: -68: Setting gen_seed to 1604679518 +68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +68: You are using a plain Coulomb cut-off, which might produce artifacts. +68: You might want to consider using PME electrostatics. 68: -68: Velocities were taken from a Maxwell distribution at 288 K 68: -68: Excluding 2 bonded neighbours molecule type 'SOL' +68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: -68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +68: You are using a plain Coulomb cut-off, which might produce artifacts. +68: You might want to consider using PME electrostatics. 68: -68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 68: -68: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 68: -68: Note that mdrun will redetermine rlist based on the actual pair-list setup +68: There were 2 notes 68: -68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -68: You are using a plain Coulomb cut-off, which might produce artifacts. -68: You might want to consider using PME electrostatics. +68: There were 2 notes 68: +68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +68: You have set rlist larger than the interaction cut-off, but you also have +68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 68: +68: Setting the LD random seed to 1273363320 +68: Generating 1-4 interactions: fudge = 0.5 68: -68: There were 2 notes +68: Generated 3 of the 3 non-bonded parameter combinations 68: -68: This run will generate roughly 0 Mb of data +68: Generated 3 of the 3 1-4 parameter combinations 68: -68: Setting gen_seed to 2143919327 +68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Velocities were taken from a Maxwell distribution at 278 K +68: Setting gen_seed to -361042945 +68: +68: Velocities were taken from a Maxwell distribution at 268 K 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -222941,18 +223099,18 @@ 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: -68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: -68: There were 2 notes -68: 68: This run will generate roughly 0 Mb of data +68: +68: There were 2 notes +68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 68: @@ -222962,28 +223120,10 @@ 68: 68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 68: -68: This is simulation 0 out of 4 running as a composite GROMACS -68: multi-simulation job. Setup for this simulation: -68: -68: Using 1 MPI process 68: This is simulation 2 out of 4 running as a composite GROMACS 68: multi-simulation job. Setup for this simulation: 68: 68: Using 1 MPI process -68: This is simulation 1 out of 4 running as a composite GROMACS -68: multi-simulation job. Setup for this simulation: -68: -68: Using 1 MPI process -68: This is simulation 3 out of 4 running as a composite GROMACS -68: multi-simulation job. Setup for this simulation: -68: -68: Using 1 MPI process -68: Using 1 OpenMP thread -68: -68: Using 1 OpenMP thread -68: -68: Using 1 OpenMP thread -68: 68: Using 1 OpenMP thread 68: 68: @@ -222991,16 +223131,34 @@ 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). +68: This is simulation 0 out of 4 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: +68: +68: Using 1 MPI process +68: Using 1 OpenMP thread +68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). +68: This is simulation 1 out of 4 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: +68: +68: Using 1 MPI process +68: Using 1 OpenMP thread +68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). +68: This is simulation 3 out of 4 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: +68: +68: Using 1 MPI process +68: Using 1 OpenMP thread +68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. @@ -223022,9 +223180,35 @@ 68: Writing final coordinates. 68: 68: Writing final coordinates. -68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (26 ms) +68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (7 ms) 68: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 68: +68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +68: You have set rlist larger than the interaction cut-off, but you also have +68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +68: +68: +68: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +68: The Berendsen barostat does not generate any strictly correct ensemble, +68: and should not be used for new production simulations (in our opinion). +68: For isotropic scaling we would recommend the C-rescale barostat that also +68: ensures fast relaxation without oscillations, and for anisotropic scaling +68: you likely want to use the Parrinello-Rahman barostat. +68: +68: +68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +68: You have set rlist larger than the interaction cut-off, but you also have +68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +68: +68: +68: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +68: The Berendsen barostat does not generate any strictly correct ensemble, +68: and should not be used for new production simulations (in our opinion). +68: For isotropic scaling we would recommend the C-rescale barostat that also +68: ensures fast relaxation without oscillations, and for anisotropic scaling +68: you likely want to use the Parrinello-Rahman barostat. +68: +68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 68: You have set rlist larger than the interaction cut-off, but you also have 68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. @@ -223037,19 +223221,36 @@ 68: ensures fast relaxation without oscillations, and for anisotropic scaling 68: you likely want to use the Parrinello-Rahman barostat. 68: -68: Setting the LD random seed to -734202243 +68: Setting the LD random seed to 2080374748 +68: Setting the LD random seed to -1078198411 +68: Setting the LD random seed to -608371041 +68: +68: Generated 3 of the 3 non-bonded parameter combinations +68: +68: Generated 3 of the 3 1-4 parameter combinations +68: +68: Generated 3 of the 3 non-bonded parameter combinations +68: +68: Generated 3 of the 3 1-4 parameter combinations +68: Generating 1-4 interactions: fudge = 0.5 68: Generating 1-4 interactions: fudge = 0.5 68: 68: Generated 3 of the 3 non-bonded parameter combinations +68: Generating 1-4 interactions: fudge = 0.5 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Setting gen_seed to 2080366515 +68: Setting gen_seed to -539372821 68: 68: Velocities were taken from a Maxwell distribution at 268 K -68: Number of degrees of freedom in T-Coupling group System is 9.00 +68: +68: Excluding 2 bonded neighbours molecule type 'SOL' +68: +68: Setting gen_seed to -542778126 +68: +68: Velocities were taken from a Maxwell distribution at 288 K 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: @@ -223059,51 +223260,45 @@ 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: -68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -68: You are using a plain Coulomb cut-off, which might produce artifacts. -68: You might want to consider using PME electrostatics. -68: +68: This run will generate roughly 0 Mb of data 68: +68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: There were 2 notes +68: Setting gen_seed to 1824517597 68: -68: There was 1 warning +68: Velocities were taken from a Maxwell distribution at 298 K 68: -68: This run will generate roughly 0 Mb of data +68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: -68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -68: You have set rlist larger than the interaction cut-off, but you also have -68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 68: +68: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 68: -68: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -68: The Berendsen barostat does not generate any strictly correct ensemble, -68: and should not be used for new production simulations (in our opinion). -68: For isotropic scaling we would recommend the C-rescale barostat that also -68: ensures fast relaxation without oscillations, and for anisotropic scaling -68: you likely want to use the Parrinello-Rahman barostat. +68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: -68: Setting the LD random seed to -281280657 +68: This run will generate roughly 0 Mb of data +68: Number of degrees of freedom in T-Coupling group System is 9.00 68: -68: Generated 3 of the 3 non-bonded parameter combinations +68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +68: You are using a plain Coulomb cut-off, which might produce artifacts. +68: You might want to consider using PME electrostatics. 68: -68: Generated 3 of the 3 1-4 parameter combinations -68: Generating 1-4 interactions: fudge = 0.5 68: -68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Setting gen_seed to -1073766418 +68: There were 2 notes 68: -68: Velocities were taken from a Maxwell distribution at 288 K +68: There was 1 warning 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: -68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +68: You are using a plain Coulomb cut-off, which might produce artifacts. +68: You might want to consider using PME electrostatics. 68: -68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 68: -68: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 68: -68: Note that mdrun will redetermine rlist based on the actual pair-list setup +68: There were 2 notes +68: +68: There was 1 warning 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 68: You have set rlist larger than the interaction cut-off, but you also have @@ -223117,52 +223312,40 @@ 68: ensures fast relaxation without oscillations, and for anisotropic scaling 68: you likely want to use the Parrinello-Rahman barostat. 68: +68: Generating 1-4 interactions: fudge = 0.5 +68: Number of degrees of freedom in T-Coupling group System is 9.00 68: -68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: 68: 68: -68: This run will generate roughly 0 Mb of data -68: 68: There were 2 notes 68: 68: There was 1 warning -68: Setting the LD random seed to -1384149571 -68: Generating 1-4 interactions: fudge = 0.5 +68: Number of degrees of freedom in T-Coupling group System is 9.00 68: -68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -68: You have set rlist larger than the interaction cut-off, but you also have -68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +68: You are using a plain Coulomb cut-off, which might produce artifacts. +68: You might want to consider using PME electrostatics. 68: 68: -68: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -68: The Berendsen barostat does not generate any strictly correct ensemble, -68: and should not be used for new production simulations (in our opinion). -68: For isotropic scaling we would recommend the C-rescale barostat that also -68: ensures fast relaxation without oscillations, and for anisotropic scaling -68: you likely want to use the Parrinello-Rahman barostat. 68: +68: There were 2 notes +68: +68: There was 1 warning +68: Setting the LD random seed to -682692649 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations -68: Setting the LD random seed to 1973222224 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Generated 3 of the 3 non-bonded parameter combinations -68: -68: Setting gen_seed to -1075724481 +68: Setting gen_seed to -156532741 68: -68: -68: Generated 3 of the 3 1-4 parameter combinations -68: Generating 1-4 interactions: fudge = 0.5 68: Velocities were taken from a Maxwell distribution at 278 K -68: Number of degrees of freedom in T-Coupling group System is 9.00 -68: -68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: @@ -223174,21 +223357,6 @@ 68: 68: This run will generate roughly 0 Mb of data 68: -68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -68: You are using a plain Coulomb cut-off, which might produce artifacts. -68: You might want to consider using PME electrostatics. -68: -68: -68: -68: There were 2 notes -68: -68: There was 1 warning -68: -68: Setting gen_seed to 434634047 -68: -68: Velocities were taken from a Maxwell distribution at 298 K -68: Number of degrees of freedom in T-Coupling group System is 9.00 -68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: 68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm @@ -223197,63 +223365,53 @@ 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: -68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -68: You are using a plain Coulomb cut-off, which might produce artifacts. -68: You might want to consider using PME electrostatics. -68: -68: -68: -68: There were 2 notes -68: -68: There was 1 warning -68: 68: This run will generate roughly 0 Mb of data 68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 68: -68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 -68: -68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 -68: -68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 -68: 68: This is simulation 3 out of 4 running as a composite GROMACS 68: multi-simulation job. Setup for this simulation: 68: 68: Using 1 MPI process -68: This is simulation 2 out of 4 running as a composite GROMACS -68: multi-simulation job. Setup for this simulation: +68: Using 1 OpenMP thread 68: -68: Using 1 MPI process -68: This is simulation 1 out of 4 running as a composite GROMACS -68: multi-simulation job. Setup for this simulation: +68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 68: -68: Using 1 MPI process 68: This is simulation 0 out of 4 running as a composite GROMACS 68: multi-simulation job. Setup for this simulation: 68: 68: Using 1 MPI process 68: Using 1 OpenMP thread 68: -68: Using 1 OpenMP thread -68: -68: Using 1 OpenMP thread -68: -68: Using 1 OpenMP thread -68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). +68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +68: +68: This is simulation 1 out of 4 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: +68: +68: Using 1 MPI process +68: Using 1 OpenMP thread +68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). +68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +68: +68: This is simulation 2 out of 4 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: +68: +68: Using 1 MPI process +68: Using 1 OpenMP thread +68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. @@ -223280,46 +223438,46 @@ 68: Writing final coordinates. 68: 68: Writing final coordinates. -68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (9 ms) +68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (5 ms) 68: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 +68: Setting the LD random seed to -168198345 68: -68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -68: You have set rlist larger than the interaction cut-off, but you also have -68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. -68: -68: Setting the LD random seed to -75759677 +68: Generated 3 of the 3 non-bonded parameter combinations 68: -68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -68: You have set rlist larger than the interaction cut-off, but you also have -68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +68: Generated 3 of the 3 1-4 parameter combinations 68: -68: Setting the LD random seed to -24133649 +68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Generated 3 of the 3 non-bonded parameter combinations +68: Setting gen_seed to -4768713 68: -68: Generated 3 of the 3 1-4 parameter combinations -68: Generating 1-4 interactions: fudge = 0.5 +68: Velocities were taken from a Maxwell distribution at 278 K +68: Setting the LD random seed to -287446093 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations -68: Generating 1-4 interactions: fudge = 0.5 -68: -68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Setting gen_seed to -1879525403 +68: Setting gen_seed to -537068107 68: 68: Velocities were taken from a Maxwell distribution at 298 K 68: -68: Setting gen_seed to -311430177 +68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +68: You have set rlist larger than the interaction cut-off, but you also have +68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 68: -68: Velocities were taken from a Maxwell distribution at 278 K +68: Generating 1-4 interactions: fudge = 0.5 +68: +68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +68: You have set rlist larger than the interaction cut-off, but you also have +68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +68: +68: Generating 1-4 interactions: fudge = 0.5 +68: Number of degrees of freedom in T-Coupling group System is 9.00 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: @@ -223329,14 +223487,16 @@ 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: -68: This run will generate roughly 0 Mb of data -68: 68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: +68: This run will generate roughly 0 Mb of data +68: +68: This run will generate roughly 0 Mb of data +68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. @@ -223352,19 +223512,17 @@ 68: 68: 68: There were 2 notes -68: -68: This run will generate roughly 0 Mb of data -68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 68: 68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 68: -68: This is simulation 1 out of 2 running as a composite GROMACS +68: This is simulation 0 out of 2 running as a composite GROMACS 68: multi-simulation job. Setup for this simulation: 68: 68: Using 2 MPI processes -68: This is simulation 0 out of 2 running as a composite GROMACS +68: This is simulation 1 out of 2 running as a composite GROMACS 68: multi-simulation job. Setup for this simulation: 68: 68: Using 2 MPI processes @@ -223389,65 +223547,46 @@ 68: 68: Writing final coordinates. 68: -68: Writing final coordinates. -68: -68: -68: Dynamic load balancing report: -68: DLB was off during the run due to low measured imbalance. -68: Average load imbalance: 4.1%. -68: The balanceable part of the MD step is 19%, load imbalance is computed from this. -68: Part of the total run time spent waiting due to load imbalance: 0.8%. -68: -68: 68: 68: Dynamic load balancing report: 68: DLB was off during the run due to low measured imbalance. -68: Average load imbalance: 13.8%. -68: The balanceable part of the MD step is 21%, load imbalance is computed from this. -68: Part of the total run time spent waiting due to load imbalance: 2.9%. +68: Average load imbalance: 1.9%. +68: The balanceable part of the MD step is 24%, load imbalance is computed from this. +68: Part of the total run time spent waiting due to load imbalance: 0.4%. 68: 68: 68: NOTE: 14 % of the run time was spent in domain decomposition, -68: 3 % of the run time was spent in pair search, +68: 4 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: -68: NOTE: 30 % of the run time was spent communicating energies, +68: NOTE: 29 % of the run time was spent communicating energies, 68: you might want to increase some nst* mdp options 68: -68: NOTE: 16 % of the run time was spent in domain decomposition, +68: Writing final coordinates. +68: +68: +68: Dynamic load balancing report: +68: DLB was off during the run due to low measured imbalance. +68: Average load imbalance: 20.5%. +68: The balanceable part of the MD step is 30%, load imbalance is computed from this. +68: Part of the total run time spent waiting due to load imbalance: 6.1%. +68: +68: NOTE: 6.1 % of the available CPU time was lost due to load imbalance +68: in the domain decomposition. +68: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +68: You can also consider manually changing the decomposition (option -dd); +68: e.g. by using fewer domains along the box dimension in which there is +68: considerable inhomogeneity in the simulated system. +68: +68: NOTE: 14 % of the run time was spent in domain decomposition, 68: 3 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: NOTE: 29 % of the run time was spent communicating energies, 68: you might want to increase some nst* mdp options -68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (10 ms) +68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (5 ms) 68: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 68: -68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -68: You have set rlist larger than the interaction cut-off, but you also have -68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. -68: -68: -68: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -68: The Berendsen barostat does not generate any strictly correct ensemble, -68: and should not be used for new production simulations (in our opinion). -68: For isotropic scaling we would recommend the C-rescale barostat that also -68: ensures fast relaxation without oscillations, and for anisotropic scaling -68: you likely want to use the Parrinello-Rahman barostat. -68: -68: Setting the LD random seed to -2099785 -68: Generating 1-4 interactions: fudge = 0.5 -68: -68: Generated 3 of the 3 non-bonded parameter combinations -68: -68: Generated 3 of the 3 1-4 parameter combinations -68: -68: Excluding 2 bonded neighbours molecule type 'SOL' -68: -68: Setting gen_seed to 1610611319 -68: -68: Velocities were taken from a Maxwell distribution at 278 K -68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 68: You have set rlist larger than the interaction cut-off, but you also have 68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. @@ -223460,18 +223599,10 @@ 68: ensures fast relaxation without oscillations, and for anisotropic scaling 68: you likely want to use the Parrinello-Rahman barostat. 68: +68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 68: -68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -68: -68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm -68: Setting the LD random seed to 1592508383 -68: -68: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm -68: -68: Note that mdrun will redetermine rlist based on the actual pair-list setup -68: -68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: @@ -223480,30 +223611,56 @@ 68: There were 2 notes 68: 68: There was 1 warning +68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 68: -68: This run will generate roughly 0 Mb of data +68: This is simulation 0 out of 2 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: 68: -68: Generated 3 of the 3 non-bonded parameter combinations +68: Using 2 MPI processes +68: Using 1 OpenMP thread per MPI process 68: -68: Generated 3 of the 3 1-4 parameter combinations -68: Generating 1-4 interactions: fudge = 0.5 68: -68: Excluding 2 bonded neighbours molecule type 'SOL' +68: NOTE: The number of threads is not equal to the number of (logical) cpus +68: and the -pin option is set to auto: will not pin threads to cpus. +68: This can lead to significant performance degradation. +68: Consider using -pin on (and -pinoffset in case you run multiple jobs). +68: starting mdrun 'spc2' +68: 2 steps, 0.0 ps. 68: -68: Setting gen_seed to -757146729 +68: Writing final coordinates. 68: -68: Velocities were taken from a Maxwell distribution at 298 K -68: Number of degrees of freedom in T-Coupling group System is 9.00 68: -68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +68: Dynamic load balancing report: +68: DLB was off during the run due to low measured imbalance. +68: Average load imbalance: 1.4%. +68: The balanceable part of the MD step is 12%, load imbalance is computed from this. +68: Part of the total run time spent waiting due to load imbalance: 0.2%. 68: -68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 68: -68: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm +68: NOTE: 13 % of the run time was spent in domain decomposition, +68: 3 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) 68: -68: Note that mdrun will redetermine rlist based on the actual pair-list setup +68: NOTE: 23 % of the run time was spent communicating energies, +68: you might want to increase some nst* mdp options 68: -68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +68: You have set rlist larger than the interaction cut-off, but you also have +68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +68: +68: +68: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +68: The Berendsen barostat does not generate any strictly correct ensemble, +68: and should not be used for new production simulations (in our opinion). +68: For isotropic scaling we would recommend the C-rescale barostat that also +68: ensures fast relaxation without oscillations, and for anisotropic scaling +68: you likely want to use the Parrinello-Rahman barostat. +68: +68: Generating 1-4 interactions: fudge = 0.5 +68: Number of degrees of freedom in T-Coupling group System is 9.00 +68: +68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. 68: You might want to consider using PME electrostatics. 68: @@ -223512,24 +223669,13 @@ 68: There were 2 notes 68: 68: There was 1 warning -68: -68: This run will generate roughly 0 Mb of data 68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 -68: 68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 68: 68: This is simulation 1 out of 2 running as a composite GROMACS 68: multi-simulation job. Setup for this simulation: 68: 68: Using 2 MPI processes -68: This is simulation 0 out of 2 running as a composite GROMACS -68: multi-simulation job. Setup for this simulation: -68: -68: Using 2 MPI processes -68: Using 1 OpenMP thread per MPI process -68: 68: Using 1 OpenMP thread per MPI process 68: 68: @@ -223537,57 +223683,53 @@ 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). -68: -68: NOTE: The number of threads is not equal to the number of (logical) cpus -68: and the -pin option is set to auto: will not pin threads to cpus. -68: This can lead to significant performance degradation. -68: Consider using -pin on (and -pinoffset in case you run multiple jobs). -68: starting mdrun 'spc2' -68: 2 steps, 0.0 ps. 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. 68: 68: Writing final coordinates. 68: -68: Writing final coordinates. -68: 68: 68: Dynamic load balancing report: 68: DLB was off during the run due to low measured imbalance. -68: Average load imbalance: 3.9%. -68: The balanceable part of the MD step is 19%, load imbalance is computed from this. -68: Part of the total run time spent waiting due to load imbalance: 0.7%. +68: Average load imbalance: 39.9%. +68: The balanceable part of the MD step is 18%, load imbalance is computed from this. +68: Part of the total run time spent waiting due to load imbalance: 7.2%. +68: +68: NOTE: 7.2 % of the available CPU time was lost due to load imbalance +68: in the domain decomposition. +68: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +68: You can also consider manually changing the decomposition (option -dd); +68: e.g. by using fewer domains along the box dimension in which there is +68: considerable inhomogeneity in the simulated system. 68: +68: NOTE: 15 % of the run time was spent in domain decomposition, +68: 3 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) 68: +68: NOTE: 22 % of the run time was spent communicating energies, +68: you might want to increase some nst* mdp options +68: Setting the LD random seed to -18874499 68: -68: Dynamic load balancing report: -68: DLB was off during the run due to low measured imbalance. -68: Average load imbalance: 15.0%. -68: The balanceable part of the MD step is 20%, load imbalance is computed from this. -68: Part of the total run time spent waiting due to load imbalance: 3.0%. +68: Generated 3 of the 3 non-bonded parameter combinations 68: +68: Generated 3 of the 3 1-4 parameter combinations 68: -68: NOTE: 36 % of the run time was spent communicating energies, -68: you might want to increase some nst* mdp options +68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: NOTE: 11 % of the run time was spent in domain decomposition, -68: 2 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) +68: Setting gen_seed to 1043984805 68: -68: NOTE: 36 % of the run time was spent communicating energies, -68: you might want to increase some nst* mdp options -68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (10 ms) -68: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (58 ms total) +68: Velocities were taken from a Maxwell distribution at 278 K 68: -68: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest -68: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 -68: Setting the LD random seed to -161480869 +68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: -68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -68: You have set rlist larger than the interaction cut-off, but you also have -68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 68: -68: Generating 1-4 interactions: fudge = 0.5 +68: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm +68: +68: Note that mdrun will redetermine rlist based on the actual pair-list setup +68: +68: This run will generate roughly 0 Mb of data +68: Setting the LD random seed to 2080240359 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -223595,18 +223737,11 @@ 68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Setting gen_seed to -1073971397 -68: -68: Velocities were taken from a Maxwell distribution at 268 K -68: Number of degrees of freedom in T-Coupling group System is 9.00 -68: -68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -68: You have set rlist larger than the interaction cut-off, but you also have -68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +68: Setting gen_seed to -674234459 68: +68: Velocities were taken from a Maxwell distribution at 298 K 68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -68: Setting the LD random seed to 1946132473 68: 68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 68: @@ -223615,6 +223750,18 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data +68: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (4 ms) +68: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (23 ms total) +68: +68: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest +68: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +68: +68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +68: You have set rlist larger than the interaction cut-off, but you also have +68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. +68: +68: Generating 1-4 interactions: fudge = 0.5 +68: Number of degrees of freedom in T-Coupling group System is 9.00 68: 68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 68: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -223623,37 +223770,89 @@ 68: 68: 68: There were 2 notes +68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +68: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 68: -68: Generated 3 of the 3 non-bonded parameter combinations +68: This is simulation 3 out of 4 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: +68: +68: Using 1 MPI process +68: +68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +68: You have set rlist larger than the interaction cut-off, but you also have +68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 68: -68: Generated 3 of the 3 1-4 parameter combinations 68: Generating 1-4 interactions: fudge = 0.5 +68: Number of degrees of freedom in T-Coupling group System is 9.00 68: -68: Excluding 2 bonded neighbours molecule type 'SOL' +68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +68: You are using a plain Coulomb cut-off, which might produce artifacts. +68: You might want to consider using PME electrostatics. +68: +68: +68: +68: There were 2 notes +68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +68: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 +68: +68: This is simulation 1 out of 4 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: +68: +68: Using 1 MPI process 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 68: You have set rlist larger than the interaction cut-off, but you also have 68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 68: +68: Generating 1-4 interactions: fudge = 0.5 +68: Number of degrees of freedom in T-Coupling group System is 9.00 +68: +68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +68: You are using a plain Coulomb cut-off, which might produce artifacts. +68: You might want to consider using PME electrostatics. +68: +68: +68: +68: There were 2 notes +68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +68: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 +68: +68: This is simulation 2 out of 4 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: +68: +68: Using 1 MPI process 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 68: You have set rlist larger than the interaction cut-off, but you also have 68: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 68: -68: Setting the LD random seed to -469983809 -68: Setting the LD random seed to 1742875647 +68: Generating 1-4 interactions: fudge = 0.5 +68: Number of degrees of freedom in T-Coupling group System is 9.00 68: -68: Setting gen_seed to -58933641 +68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +68: You are using a plain Coulomb cut-off, which might produce artifacts. +68: You might want to consider using PME electrostatics. 68: -68: Velocities were taken from a Maxwell distribution at 288 K -68: Number of degrees of freedom in T-Coupling group System is 9.00 68: -68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +68: +68: There were 2 notes +68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +68: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 +68: +68: Setting the LD random seed to -142606357 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: +68: Excluding 2 bonded neighbours molecule type 'SOL' +68: +68: Setting gen_seed to -6389770 +68: +68: Velocities were taken from a Maxwell distribution at 288 K +68: +68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +68: 68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm @@ -223661,45 +223860,20 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data +68: Setting the LD random seed to 1509020476 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: 68: Generated 3 of the 3 1-4 parameter combinations 68: -68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -68: You are using a plain Coulomb cut-off, which might produce artifacts. -68: You might want to consider using PME electrostatics. -68: -68: -68: -68: There were 2 notes -68: Generating 1-4 interactions: fudge = 0.5 -68: Generating 1-4 interactions: fudge = 0.5 -68: -68: Excluding 2 bonded neighbours molecule type 'SOL' -68: 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Setting gen_seed to -57347 +68: Setting gen_seed to 2003957112 68: 68: Velocities were taken from a Maxwell distribution at 278 K 68: -68: Setting gen_seed to -268470536 -68: -68: Velocities were taken from a Maxwell distribution at 298 K -68: Number of degrees of freedom in T-Coupling group System is 9.00 -68: 68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: -68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -68: You are using a plain Coulomb cut-off, which might produce artifacts. -68: You might want to consider using PME electrostatics. -68: -68: -68: Number of degrees of freedom in T-Coupling group System is 9.00 -68: -68: There were 2 notes -68: 68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 68: 68: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm @@ -223707,58 +223881,48 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data +68: Setting the LD random seed to -1242038579 68: -68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +68: Generated 3 of the 3 non-bonded parameter combinations 68: -68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm +68: Generated 3 of the 3 1-4 parameter combinations 68: -68: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm +68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Note that mdrun will redetermine rlist based on the actual pair-list setup +68: Setting gen_seed to -1082529547 68: -68: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -68: You are using a plain Coulomb cut-off, which might produce artifacts. -68: You might want to consider using PME electrostatics. +68: Velocities were taken from a Maxwell distribution at 298 K 68: +68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: +68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 68: -68: There were 2 notes +68: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 68: -68: This run will generate roughly 0 Mb of data -68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -68: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 +68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: -68: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 +68: This run will generate roughly 0 Mb of data +68: Setting the LD random seed to -341519908 68: -68: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 +68: Generated 3 of the 3 non-bonded parameter combinations 68: -68: Changing nstlist from 10 to 1, rlist from 0.726 to 0.7 +68: Generated 3 of the 3 1-4 parameter combinations 68: -68: This is simulation 1 out of 4 running as a composite GROMACS -68: multi-simulation job. Setup for this simulation: +68: Excluding 2 bonded neighbours molecule type 'SOL' 68: -68: Using 1 MPI process -68: This is simulation 3 out of 4 running as a composite GROMACS -68: multi-simulation job. Setup for this simulation: +68: Setting gen_seed to -100767921 68: -68: Using 1 MPI process -68: This is simulation 2 out of 4 running as a composite GROMACS -68: multi-simulation job. Setup for this simulation: +68: Velocities were taken from a Maxwell distribution at 268 K 68: -68: Using 1 MPI process -68: This is simulation 0 out of 4 running as a composite GROMACS -68: multi-simulation job. Setup for this simulation: +68: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 68: -68: Using 1 MPI process -68: Using 1 OpenMP thread +68: Calculated rlist for 1x1 atom pair-list as 0.726 nm, buffer size 0.026 nm 68: -68: Using 1 OpenMP thread +68: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 68: -68: Using 1 OpenMP thread +68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: +68: This run will generate roughly 0 Mb of data 68: Using 1 OpenMP thread 68: 68: @@ -223766,36 +223930,46 @@ 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). +68: starting mdrun 'spc2' +68: 100 steps, 0.1 ps. +68: +68: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps +68: Using 1 OpenMP thread +68: +68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). +68: starting mdrun 'spc2' +68: 100 steps, 0.1 ps. +68: +68: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps +68: This is simulation 0 out of 4 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: +68: +68: Using 1 MPI process +68: Using 1 OpenMP thread +68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). +68: starting mdrun 'spc2' +68: 100 steps, 0.1 ps. +68: +68: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps +68: Using 1 OpenMP thread +68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). -68: -68: starting mdrun 'spc2' -68: 100 steps, 0.1 ps. -68: starting mdrun 'spc2' -68: 100 steps, 0.1 ps. -68: starting mdrun 'spc2' -68: 100 steps, 0.1 ps. 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps -68: -68: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps -68: -68: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps -68: 68: Step 4: Run time exceeded 0.000 hours, will terminate the run within 400 steps 68: 68: Writing final coordinates. @@ -223806,22 +223980,30 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, +68: NOTE: 12 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) -68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -68: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -68: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -68: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 68: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 68: -68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 68: -68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +68: This is simulation 1 out of 4 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: 68: +68: Using 1 MPI process +68: Using 1 OpenMP thread +68: +68: +68: NOTE: The number of threads is not equal to the number of (logical) cpus +68: and the -pin option is set to auto: will not pin threads to cpus. +68: This can lead to significant performance degradation. +68: Consider using -pin on (and -pinoffset in case you run multiple jobs). +68: starting mdrun 'spc2' +68: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +68: +68: Writing final coordinates. +68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +68: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 68: 68: @@ -223829,44 +224011,48 @@ 68: multi-simulation job. Setup for this simulation: 68: 68: Using 1 MPI process +68: Using 1 OpenMP thread 68: -68: This is simulation 1 out of 4 running as a composite GROMACS -68: multi-simulation job. Setup for this simulation: 68: -68: Using 1 MPI process +68: NOTE: The number of threads is not equal to the number of (logical) cpus +68: and the -pin option is set to auto: will not pin threads to cpus. +68: This can lead to significant performance degradation. +68: Consider using -pin on (and -pinoffset in case you run multiple jobs). +68: starting mdrun 'spc2' +68: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 68: -68: This is simulation 2 out of 4 running as a composite GROMACS -68: multi-simulation job. Setup for this simulation: +68: Writing final coordinates. +68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +68: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 68: -68: Using 1 MPI process 68: -68: This is simulation 3 out of 4 running as a composite GROMACS +68: This is simulation 2 out of 4 running as a composite GROMACS 68: multi-simulation job. Setup for this simulation: 68: 68: Using 1 MPI process 68: Using 1 OpenMP thread 68: -68: Using 1 OpenMP thread -68: -68: Using 1 OpenMP thread -68: -68: Using 1 OpenMP thread -68: 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). +68: starting mdrun 'spc2' +68: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 68: -68: NOTE: The number of threads is not equal to the number of (logical) cpus -68: and the -pin option is set to auto: will not pin threads to cpus. -68: This can lead to significant performance degradation. -68: Consider using -pin on (and -pinoffset in case you run multiple jobs). +68: Writing final coordinates. +68: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +68: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +68: Changing nstlist from 10 to 80, rlist from 0.726 to 0.974 +68: +68: +68: This is simulation 3 out of 4 running as a composite GROMACS +68: multi-simulation job. Setup for this simulation: +68: +68: Using 1 MPI process +68: Using 1 OpenMP thread 68: -68: NOTE: The number of threads is not equal to the number of (logical) cpus -68: and the -pin option is set to auto: will not pin threads to cpus. -68: This can lead to significant performance degradation. -68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: 68: NOTE: The number of threads is not equal to the number of (logical) cpus 68: and the -pin option is set to auto: will not pin threads to cpus. @@ -223874,27 +224060,15 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -68: starting mdrun 'spc2' -68: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -68: starting mdrun 'spc2' -68: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -68: starting mdrun 'spc2' -68: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -68: -68: Writing final coordinates. -68: -68: Writing final coordinates. 68: 68: Writing final coordinates. -68: -68: Writing final coordinates. -68: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (16 ms) -68: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (16 ms total) +68: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (14 ms) +68: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (15 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 5 tests from 2 test suites ran. (113 ms total) +68: [==========] 5 tests from 2 test suites ran. (64 ms total) 68: [ PASSED ] 5 tests. -68/81 Test #68: MdrunMultiSimReplexTests ....................... Passed 0.30 sec +68/81 Test #68: MdrunMultiSimReplexTests ....................... Passed 0.21 sec test 69 Start 69: MdrunMultiSimReplexEquivalenceTests @@ -223904,9 +224078,8 @@ 69: [==========] Running 10 tests from 2 test suites. 69: [----------] Global test environment set-up. 69: [----------] 8 tests from LF/ReplicaExchangeTest -69: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: @@ -223916,22 +224089,23 @@ 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: -69: Generated 330891 of the 330891 non-bonded parameter combinations +69: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s 69: Generating 1-4 interactions: fudge = 0.5 -69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 -69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 69: Generated 330891 of the 330891 non-bonded parameter combinations +69: Generated 330891 of the 330891 non-bonded parameter combinations +69: Generated 330891 of the 330891 non-bonded parameter combinations +69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 69: 69: Generated 330891 of the 330891 1-4 parameter combinations @@ -223942,11 +224116,11 @@ 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: -69: Generated 330891 of the 330891 1-4 parameter combinations -69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Velocities were taken from a Maxwell distribution at 298 K +69: Velocities were taken from a Maxwell distribution at 278 K +69: +69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: @@ -223956,8 +224130,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Velocities were taken from a Maxwell distribution at 278 K -69: Number of degrees of freedom in T-Coupling group System is 27.00 +69: Velocities were taken from a Maxwell distribution at 298 K 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: @@ -223969,6 +224142,15 @@ 69: 69: This run will generate roughly 0 Mb of data 69: +69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +69: +69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm +69: +69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm +69: +69: Number of degrees of freedom in T-Coupling group System is 27.00 +69: Number of degrees of freedom in T-Coupling group System is 27.00 +69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. @@ -223976,7 +224158,15 @@ 69: 69: 69: There were 2 notes -69: Number of degrees of freedom in T-Coupling group System is 27.00 +69: Note that mdrun will redetermine rlist based on the actual pair-list setup +69: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +69: You are using a plain Coulomb cut-off, which might produce artifacts. +69: You might want to consider using PME electrostatics. +69: +69: +69: +69: This run will generate roughly 0 Mb of data 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: @@ -223988,14 +224178,6 @@ 69: 69: This run will generate roughly 0 Mb of data 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -69: You are using a plain Coulomb cut-off, which might produce artifacts. -69: You might want to consider using PME electrostatics. -69: -69: -69: -69: There were 2 notes -69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm @@ -224004,6 +224186,7 @@ 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: +69: This run will generate roughly 0 Mb of data 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: @@ -224013,77 +224196,74 @@ 69: 69: 69: There were 2 notes -69: This run will generate roughly 0 Mb of data -69: -69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -69: -69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm -69: -69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm 69: -69: Note that mdrun will redetermine rlist based on the actual pair-list setup +69: There were 2 notes 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: 69: There were 2 notes -69: -69: This run will generate roughly 0 Mb of data -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: This is simulation 3 out of 4 running as a composite GROMACS +69: multi-simulation job. Setup for this simulation: 69: -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: Using 1 MPI process +69: Using 1 OpenMP thread 69: +69: +69: NOTE: The number of threads is not equal to the number of (logical) cpus +69: and the -pin option is set to auto: will not pin threads to cpus. +69: This can lead to significant performance degradation. +69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: 69: This is simulation 2 out of 4 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: 69: 69: Using 1 MPI process -69: This is simulation 0 out of 4 running as a composite GROMACS -69: multi-simulation job. Setup for this simulation: +69: Using 1 OpenMP thread 69: -69: Using 1 MPI process -69: This is simulation 3 out of 4 running as a composite GROMACS -69: multi-simulation job. Setup for this simulation: 69: -69: Using 1 MPI process -69: This is simulation 1 out of 4 running as a composite GROMACS +69: NOTE: The number of threads is not equal to the number of (logical) cpus +69: and the -pin option is set to auto: will not pin threads to cpus. +69: This can lead to significant performance degradation. +69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: +69: This is simulation 0 out of 4 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: 69: 69: Using 1 MPI process 69: Using 1 OpenMP thread 69: -69: Using 1 OpenMP thread -69: -69: Using 1 OpenMP thread -69: -69: Using 1 OpenMP thread -69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: NOTE: The number of threads is not equal to the number of (logical) cpus -69: and the -pin option is set to auto: will not pin threads to cpus. -69: This can lead to significant performance degradation. -69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: This is simulation 1 out of 4 running as a composite GROMACS +69: multi-simulation job. Setup for this simulation: +69: +69: Using 1 MPI process +69: Using 1 OpenMP thread 69: -69: NOTE: The number of threads is not equal to the number of (logical) cpus -69: and the -pin option is set to auto: will not pin threads to cpus. -69: This can lead to significant performance degradation. -69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. @@ -224091,12 +224271,6 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. 69: 69: Writing final coordinates. 69: @@ -224114,8 +224288,6 @@ 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -69: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (205 ms) -69: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have @@ -224130,12 +224302,12 @@ 69: system, you can probably ignore this warning. 69: 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are generating velocities so I am assuming you are equilibrating a 69: system. You are using Parrinello-Rahman pressure coupling, but this can 69: be unstable for equilibration. If your system crashes, try equilibrating @@ -224143,12 +224315,12 @@ 69: system, you can probably ignore this warning. 69: 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are generating velocities so I am assuming you are equilibrating a 69: system. You are using Parrinello-Rahman pressure coupling, but this can 69: be unstable for equilibration. If your system crashes, try equilibrating @@ -224156,25 +224328,27 @@ 69: system, you can probably ignore this warning. 69: 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are generating velocities so I am assuming you are equilibrating a 69: system. You are using Parrinello-Rahman pressure coupling, but this can 69: be unstable for equilibration. If your system crashes, try equilibrating 69: first with Berendsen pressure coupling. If you are not equilibrating the 69: system, you can probably ignore this warning. 69: +69: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (179 ms) +69: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s +69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generated 330891 of the 330891 non-bonded parameter combinations -69: Generating 1-4 interactions: fudge = 0.5 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 69: Generating 1-4 interactions: fudge = 0.5 -69: Generated 330891 of the 330891 non-bonded parameter combinations +69: Generating 1-4 interactions: fudge = 0.5 69: Generating 1-4 interactions: fudge = 0.5 69: 69: Generated 330891 of the 330891 1-4 parameter combinations @@ -224191,49 +224365,51 @@ 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: +69: Excluding 2 bonded neighbours molecule type 'SOL' +69: +69: Velocities were taken from a Maxwell distribution at 278 K +69: 69: Generated 330891 of the 330891 1-4 parameter combinations +69: +69: Excluding 2 bonded neighbours molecule type 'SOL' +69: +69: Velocities were taken from a Maxwell distribution at 268 K 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: 69: -69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +69: There were 2 notes 69: -69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm +69: There was 1 warning +69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: You are using a plain Coulomb cut-off, which might produce artifacts. +69: You might want to consider using PME electrostatics. 69: -69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: -69: Excluding 2 bonded neighbours molecule type 'SOL' -69: -69: This run will generate roughly 0 Mb of data 69: 69: There were 2 notes 69: 69: There was 1 warning +69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: Excluding 2 bonded neighbours molecule type 'SOL' -69: -69: Velocities were taken from a Maxwell distribution at 278 K -69: -69: Velocities were taken from a Maxwell distribution at 268 K -69: -69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: You are using a plain Coulomb cut-off, which might produce artifacts. +69: You might want to consider using PME electrostatics. 69: -69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm 69: -69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm 69: -69: Note that mdrun will redetermine rlist based on the actual pair-list setup +69: There were 2 notes 69: -69: This run will generate roughly 0 Mb of data +69: There was 1 warning 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: @@ -224260,81 +224436,85 @@ 69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup -69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -69: You are using a plain Coulomb cut-off, which might produce artifacts. -69: You might want to consider using PME electrostatics. +69: This run will generate roughly 0 Mb of data 69: +69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: +69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm 69: -69: There were 2 notes +69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm 69: -69: There was 1 warning -69: Number of degrees of freedom in T-Coupling group System is 27.00 +69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -69: You are using a plain Coulomb cut-off, which might produce artifacts. -69: You might want to consider using PME electrostatics. +69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: +69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm 69: +69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm 69: -69: There were 2 notes +69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: -69: There was 1 warning -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: This run will generate roughly 0 Mb of data 69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: 69: This is simulation 2 out of 4 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: 69: 69: Using 1 MPI process +69: Using 1 OpenMP thread +69: +69: +69: NOTE: The number of threads is not equal to the number of (logical) cpus +69: and the -pin option is set to auto: will not pin threads to cpus. +69: This can lead to significant performance degradation. +69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: 69: This is simulation 0 out of 4 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: 69: 69: Using 1 MPI process -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: Using 1 OpenMP thread 69: -69: This is simulation 3 out of 4 running as a composite GROMACS -69: multi-simulation job. Setup for this simulation: 69: -69: Using 1 MPI process +69: NOTE: The number of threads is not equal to the number of (logical) cpus +69: and the -pin option is set to auto: will not pin threads to cpus. +69: This can lead to significant performance degradation. +69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: This is simulation 1 out of 4 running as a composite GROMACS +69: This is simulation 3 out of 4 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: 69: 69: Using 1 MPI process -69: Using 1 OpenMP thread Using 1 OpenMP thread -69: 69: Using 1 OpenMP thread 69: -69: Using 1 OpenMP thread -69: -69: -69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: NOTE: The number of threads is not equal to the number of (logical) cpus -69: and the -pin option is set to auto: will not pin threads to cpus. -69: This can lead to significant performance degradation. -69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: This is simulation 1 out of 4 running as a composite GROMACS +69: multi-simulation job. Setup for this simulation: +69: +69: Using 1 MPI process +69: Using 1 OpenMP thread 69: -69: NOTE: The number of threads is not equal to the number of (logical) cpus -69: and the -pin option is set to auto: will not pin threads to cpus. -69: This can lead to significant performance degradation. -69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. @@ -224342,12 +224522,6 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. 69: 69: Writing final coordinates. 69: @@ -224364,18 +224538,16 @@ 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -69: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (164 ms) -69: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s -69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 69: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 69: 69: +69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. @@ -224394,47 +224566,50 @@ 69: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 69: 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 69: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 69: -69: Generated 330891 of the 330891 non-bonded parameter combinations +69: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (168 ms) +69: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 69: Generating 1-4 interactions: fudge = 0.5 -69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 -69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 69: Generated 330891 of the 330891 non-bonded parameter combinations +69: Generated 330891 of the 330891 non-bonded parameter combinations +69: Generated 330891 of the 330891 non-bonded parameter combinations +69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Velocities were taken from a Maxwell distribution at 288 K +69: Velocities were taken from a Maxwell distribution at 278 K 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Velocities were taken from a Maxwell distribution at 298 K -69: -69: Generated 330891 of the 330891 1-4 parameter combinations +69: Velocities were taken from a Maxwell distribution at 268 K 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Velocities were taken from a Maxwell distribution at 278 K +69: Velocities were taken from a Maxwell distribution at 288 K +69: +69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' -69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: Velocities were taken from a Maxwell distribution at 268 K +69: Velocities were taken from a Maxwell distribution at 298 K +69: Number of degrees of freedom in T-Coupling group System is 27.00 +69: Number of degrees of freedom in T-Coupling group System is 27.00 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: @@ -224444,8 +224619,25 @@ 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: +69: +69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +69: You are using a plain Coulomb cut-off, which might produce artifacts. +69: You might want to consider using PME electrostatics. +69: +69: 69: This run will generate roughly 0 Mb of data 69: +69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +69: You are using a plain Coulomb cut-off, which might produce artifacts. +69: You might want to consider using PME electrostatics. +69: +69: +69: +69: There were 3 notes +69: +69: There were 3 notes +69: Number of degrees of freedom in T-Coupling group System is 27.00 +69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. @@ -224455,7 +224647,7 @@ 69: There were 3 notes 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: @@ -224481,6 +224673,8 @@ 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: +69: This run will generate roughly 0 Mb of data +69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm @@ -224490,56 +224684,29 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: Number of degrees of freedom in T-Coupling group System is 27.00 -69: -69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -69: You are using a plain Coulomb cut-off, which might produce artifacts. -69: You might want to consider using PME electrostatics. -69: -69: -69: -69: There were 3 notes -69: Number of degrees of freedom in T-Coupling group System is 27.00 -69: -69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -69: You are using a plain Coulomb cut-off, which might produce artifacts. -69: You might want to consider using PME electrostatics. -69: -69: -69: -69: There were 3 notes -69: -69: This run will generate roughly 0 Mb of data -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 -69: 69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: 69: This is simulation 2 out of 4 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: 69: -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: Using 1 MPI process +69: Using 1 OpenMP thread 69: -69: This is simulation 0 out of 4 running as a composite GROMACS -69: multi-simulation job. Setup for this simulation: 69: -69: Using 1 MPI process +69: NOTE: The number of threads is not equal to the number of (logical) cpus +69: and the -pin option is set to auto: will not pin threads to cpus. +69: This can lead to significant performance degradation. +69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: 69: This is simulation 1 out of 4 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: 69: 69: Using 1 MPI process -69: This is simulation 3 out of 4 running as a composite GROMACS -69: multi-simulation job. Setup for this simulation: -69: -69: Using 1 MPI process -69: Using 1 OpenMP thread Using 1 MPI process -69: Using 1 OpenMP thread -69: 69: Using 1 OpenMP thread 69: 69: @@ -224547,13 +224714,15 @@ 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: +69: This is simulation 3 out of 4 running as a composite GROMACS +69: multi-simulation job. Setup for this simulation: 69: -69: -69: NOTE: The number of threads is not equal to the number of (logical) cpus -69: and the -pin option is set to auto: will not pin threads to cpus. -69: This can lead to significant performance degradation. -69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: Using 1 MPI process 69: Using 1 OpenMP thread 69: 69: @@ -224561,6 +224730,17 @@ 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: +69: This is simulation 0 out of 4 running as a composite GROMACS +69: multi-simulation job. Setup for this simulation: +69: +69: Using 1 MPI process +69: Using 1 OpenMP thread +69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. @@ -224568,12 +224748,6 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. 69: 69: Writing final coordinates. 69: @@ -224588,21 +224762,16 @@ 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -69: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (161 ms) -69: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s -69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 69: 69: -69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are generating velocities so I am assuming you are equilibrating a 69: system. You are using Parrinello-Rahman pressure coupling, but this can 69: be unstable for equilibration. If your system crashes, try equilibrating @@ -224610,16 +224779,16 @@ 69: system, you can probably ignore this warning. 69: 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 69: 69: -69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are generating velocities so I am assuming you are equilibrating a 69: system. You are using Parrinello-Rahman pressure coupling, but this can 69: be unstable for equilibration. If your system crashes, try equilibrating @@ -224627,16 +224796,16 @@ 69: system, you can probably ignore this warning. 69: 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 69: 69: -69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are generating velocities so I am assuming you are equilibrating a 69: system. You are using Parrinello-Rahman pressure coupling, but this can 69: be unstable for equilibration. If your system crashes, try equilibrating @@ -224644,66 +224813,61 @@ 69: system, you can probably ignore this warning. 69: 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +69: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 69: 69: -69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are generating velocities so I am assuming you are equilibrating a 69: system. You are using Parrinello-Rahman pressure coupling, but this can 69: be unstable for equilibration. If your system crashes, try equilibrating 69: first with Berendsen pressure coupling. If you are not equilibrating the 69: system, you can probably ignore this warning. 69: -69: Generated 330891 of the 330891 non-bonded parameter combinations -69: Generating 1-4 interactions: fudge = 0.5 +69: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (163 ms) +69: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 -69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 69: Generating 1-4 interactions: fudge = 0.5 +69: Generating 1-4 interactions: fudge = 0.5 +69: Generated 330891 of the 330891 non-bonded parameter combinations +69: Generated 330891 of the 330891 non-bonded parameter combinations 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: -69: Excluding 2 bonded neighbours molecule type 'SOL' +69: Generated 330891 of the 330891 1-4 parameter combinations 69: -69: Velocities were taken from a Maxwell distribution at 288 K +69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Generated 330891 of the 330891 1-4 parameter combinations +69: Velocities were taken from a Maxwell distribution at 278 K 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Velocities were taken from a Maxwell distribution at 298 K +69: Velocities were taken from a Maxwell distribution at 288 K 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: -69: Generated 330891 of the 330891 1-4 parameter combinations 69: +69: Generated 330891 of the 330891 1-4 parameter combinations 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Velocities were taken from a Maxwell distribution at 278 K +69: Velocities were taken from a Maxwell distribution at 268 K 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Velocities were taken from a Maxwell distribution at 268 K +69: Velocities were taken from a Maxwell distribution at 298 K 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -69: -69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm -69: -69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm -69: -69: Note that mdrun will redetermine rlist based on the actual pair-list setup -69: -69: This run will generate roughly 0 Mb of data -69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. @@ -224713,19 +224877,9 @@ 69: There were 3 notes 69: 69: There was 1 warning -69: -69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -69: -69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm -69: -69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm -69: -69: Note that mdrun will redetermine rlist based on the actual pair-list setup -69: -69: This run will generate roughly 0 Mb of data 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: @@ -224736,14 +224890,18 @@ 69: There was 1 warning 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: +69: +69: There were 3 notes +69: +69: There was 1 warning 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: @@ -224753,9 +224911,15 @@ 69: 69: There was 1 warning 69: -69: There were 3 notes +69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: -69: There was 1 warning +69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm +69: +69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm +69: +69: Note that mdrun will redetermine rlist based on the actual pair-list setup +69: +69: This run will generate roughly 0 Mb of data 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: @@ -224765,6 +224929,8 @@ 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: +69: This run will generate roughly 0 Mb of data +69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm @@ -224775,23 +224941,16 @@ 69: 69: This run will generate roughly 0 Mb of data 69: -69: This run will generate roughly 0 Mb of data -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: -69: This is simulation 3 out of 4 running as a composite GROMACS -69: multi-simulation job. Setup for this simulation: +69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm 69: -69: Using 1 MPI process -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm 69: -69: This is simulation 1 out of 4 running as a composite GROMACS -69: multi-simulation job. Setup for this simulation: +69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: -69: Using 1 MPI process +69: This run will generate roughly 0 Mb of data +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: 69: This is simulation 0 out of 4 running as a composite GROMACS @@ -224800,33 +224959,42 @@ 69: Using 1 MPI process 69: Using 1 OpenMP thread 69: +69: +69: NOTE: The number of threads is not equal to the number of (logical) cpus +69: and the -pin option is set to auto: will not pin threads to cpus. +69: This can lead to significant performance degradation. +69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: +69: Writing final coordinates. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: This is simulation 2 out of 4 running as a composite GROMACS +69: This is simulation 3 out of 4 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: 69: 69: Using 1 MPI process 69: Using 1 OpenMP thread 69: -69: Using 1 OpenMP thread -69: -69: Using 1 OpenMP thread -69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. 69: -69: NOTE: The number of threads is not equal to the number of (logical) cpus -69: and the -pin option is set to auto: will not pin threads to cpus. -69: This can lead to significant performance degradation. -69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: Writing final coordinates. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: +69: This is simulation 1 out of 4 running as a composite GROMACS +69: multi-simulation job. Setup for this simulation: +69: +69: Using 1 MPI process +69: Using 1 OpenMP thread 69: -69: NOTE: The number of threads is not equal to the number of (logical) cpus -69: and the -pin option is set to auto: will not pin threads to cpus. -69: This can lead to significant performance degradation. -69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. @@ -224834,18 +225002,24 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. 69: 69: Writing final coordinates. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: Writing final coordinates. +69: This is simulation 2 out of 4 running as a composite GROMACS +69: multi-simulation job. Setup for this simulation: 69: -69: Writing final coordinates. +69: Using 1 MPI process +69: Using 1 OpenMP thread +69: +69: +69: NOTE: The number of threads is not equal to the number of (logical) cpus +69: and the -pin option is set to auto: will not pin threads to cpus. +69: This can lead to significant performance degradation. +69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. 69: 69: Writing final coordinates. 69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -224856,7 +225030,7 @@ 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -69: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (163 ms) +69: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (157 ms) 69: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -224903,16 +225077,8 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: Number of degrees of freedom in T-Coupling group System is 27.00 -69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -69: You are using a plain Coulomb cut-off, which might produce artifacts. -69: You might want to consider using PME electrostatics. -69: -69: -69: -69: There were 2 notes 69: +69: Number of degrees of freedom in T-Coupling group System is 27.00 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm @@ -224921,11 +225087,16 @@ 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +69: You are using a plain Coulomb cut-off, which might produce artifacts. +69: You might want to consider using PME electrostatics. +69: +69: +69: 69: This run will generate roughly 0 Mb of data -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: +69: There were 2 notes +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: 69: This is simulation 0 out of 2 running as a composite GROMACS @@ -224934,17 +225105,6 @@ 69: Using 2 MPI processes 69: Using 1 OpenMP thread per MPI process 69: -69: This is simulation 1 out of 2 running as a composite GROMACS -69: multi-simulation job. Setup for this simulation: -69: -69: Using 2 MPI processes -69: Using 1 OpenMP thread per MPI process -69: -69: -69: NOTE: The number of threads is not equal to the number of (logical) cpus -69: and the -pin option is set to auto: will not pin threads to cpus. -69: This can lead to significant performance degradation. -69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. @@ -224952,56 +225112,69 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. -69: -69: Writing final coordinates. 69: 69: Writing final coordinates. 69: 69: 69: Dynamic load balancing report: -69: DLB was turned on during the run due to measured imbalance. -69: Average load imbalance: 4.9%. -69: The balanceable part of the MD step is 53%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 2.6%. -69: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -69: -69: -69: -69: Dynamic load balancing report: 69: DLB was off during the run due to low measured imbalance. 69: Average load imbalance: 0.5%. -69: The balanceable part of the MD step is 50%, load imbalance is computed from this. +69: The balanceable part of the MD step is 54%, load imbalance is computed from this. 69: Part of the total run time spent waiting due to load imbalance: 0.3%. 69: 69: -69: -69: NOTE: 13 % of the run time was spent in domain decomposition, -69: 4 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in domain decomposition, +69: 3 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: NOTE: 6 % of the run time was spent communicating energies, 69: you might want to increase some nst* mdp options +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: +69: This is simulation 1 out of 2 running as a composite GROMACS +69: multi-simulation job. Setup for this simulation: +69: +69: Using 2 MPI processes +69: Using 1 OpenMP thread per MPI process +69: +69: +69: NOTE: The number of threads is not equal to the number of (logical) cpus +69: and the -pin option is set to auto: will not pin threads to cpus. +69: This can lead to significant performance degradation. +69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: +69: Writing final coordinates. +69: +69: +69: Dynamic load balancing report: +69: DLB was off during the run due to low measured imbalance. +69: Average load imbalance: 1.0%. +69: The balanceable part of the MD step is 53%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 0.5%. +69: +69: 69: NOTE: 13 % of the run time was spent in domain decomposition, 69: 3 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: NOTE: 7 % of the run time was spent communicating energies, 69: you might want to increase some nst* mdp options +69: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (146 ms) +69: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -69: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (149 ms) -69: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 69: You are generating velocities so I am assuming you are equilibrating a 69: system. You are using Parrinello-Rahman pressure coupling, but this can 69: be unstable for equilibration. If your system crashes, try equilibrating @@ -225009,12 +225182,12 @@ 69: system, you can probably ignore this warning. 69: 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 69: You are generating velocities so I am assuming you are equilibrating a 69: system. You are using Parrinello-Rahman pressure coupling, but this can 69: be unstable for equilibration. If your system crashes, try equilibrating @@ -225023,8 +225196,8 @@ 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 -69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 +69: Generated 330891 of the 330891 non-bonded parameter combinations 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: @@ -225039,14 +225212,6 @@ 69: Velocities were taken from a Maxwell distribution at 278 K 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -69: -69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm -69: -69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm -69: -69: Note that mdrun will redetermine rlist based on the actual pair-list setup -69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. @@ -225057,18 +225222,16 @@ 69: 69: There was 1 warning 69: -69: This run will generate roughly 0 Mb of data -69: Number of degrees of freedom in T-Coupling group System is 27.00 -69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: -69: You are using a plain Coulomb cut-off, which might produce artifacts. -69: You might want to consider using PME electrostatics. +69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: +69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm 69: +69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm 69: -69: There were 2 notes +69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: -69: There was 1 warning +69: This run will generate roughly 0 Mb of data +69: Number of degrees of freedom in T-Coupling group System is 27.00 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: @@ -225079,17 +225242,18 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +69: You are using a plain Coulomb cut-off, which might produce artifacts. +69: You might want to consider using PME electrostatics. 69: -69: This is simulation 1 out of 2 running as a composite GROMACS -69: multi-simulation job. Setup for this simulation: 69: -69: Using 2 MPI processes -69: Using 1 OpenMP thread per MPI process +69: +69: There were 2 notes +69: +69: There was 1 warning +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: 69: This is simulation 0 out of 2 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: @@ -225102,6 +225266,19 @@ 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: +69: Writing final coordinates. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: +69: This is simulation 1 out of 2 running as a composite GROMACS +69: multi-simulation job. Setup for this simulation: +69: +69: Using 2 MPI processes +69: Using 1 OpenMP thread per MPI process +69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. @@ -225109,37 +225286,33 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. -69: -69: Writing final coordinates. 69: 69: Writing final coordinates. 69: 69: 69: Dynamic load balancing report: 69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 0.8%. -69: The balanceable part of the MD step is 54%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.4%. -69: -69: -69: -69: Dynamic load balancing report: -69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 0.8%. +69: Average load imbalance: 0.6%. 69: The balanceable part of the MD step is 53%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.4%. +69: Part of the total run time spent waiting due to load imbalance: 0.3%. 69: 69: -69: NOTE: 11 % of the run time was spent in domain decomposition, -69: 2 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in domain decomposition, +69: 3 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: -69: NOTE: 6 % of the run time was spent communicating energies, +69: NOTE: 7 % of the run time was spent communicating energies, 69: you might want to increase some nst* mdp options 69: -69: NOTE: 13 % of the run time was spent in domain decomposition, +69: +69: Dynamic load balancing report: +69: DLB was off during the run due to low measured imbalance. +69: Average load imbalance: 1.0%. +69: The balanceable part of the MD step is 55%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 0.6%. +69: +69: +69: NOTE: 12 % of the run time was spent in domain decomposition, 69: 3 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: @@ -225149,30 +225322,30 @@ 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -69: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (151 ms) +69: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (144 ms) 69: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 69: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 69: 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 69: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations -69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 69: Generating 1-4 interactions: fudge = 0.5 +69: Generated 330891 of the 330891 non-bonded parameter combinations 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: @@ -225185,6 +225358,7 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Velocities were taken from a Maxwell distribution at 278 K +69: Number of degrees of freedom in T-Coupling group System is 27.00 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: @@ -225193,15 +225367,22 @@ 69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup -69: Number of degrees of freedom in T-Coupling group System is 27.00 +69: 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 69: You are using a plain Coulomb cut-off, which might produce artifacts. 69: You might want to consider using PME electrostatics. 69: 69: +69: This run will generate roughly 0 Mb of data +69: +69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: -69: There were 3 notes +69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm +69: +69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm +69: +69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data 69: Number of degrees of freedom in T-Coupling group System is 27.00 @@ -225214,22 +225395,11 @@ 69: 69: There were 3 notes 69: -69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -69: -69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm -69: -69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm -69: -69: Note that mdrun will redetermine rlist based on the actual pair-list setup -69: -69: This run will generate roughly 0 Mb of data -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: There were 3 notes 69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 -69: -69: This is simulation 1 out of 2 running as a composite GROMACS +69: This is simulation 0 out of 2 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: 69: 69: Using 2 MPI processes @@ -225240,7 +225410,12 @@ 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). -69: This is simulation 0 out of 2 running as a composite GROMACS +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: +69: This is simulation 1 out of 2 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: 69: 69: Using 2 MPI processes @@ -225253,59 +225428,40 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. -69: -69: Writing final coordinates. 69: 69: Writing final coordinates. 69: 69: 69: Dynamic load balancing report: 69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 0.5%. -69: The balanceable part of the MD step is 53%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.2%. -69: +69: Average load imbalance: 0.2%. +69: The balanceable part of the MD step is 23%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 0.1%. 69: -69: NOTE: 13 % of the run time was spent in domain decomposition, -69: 3 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) +69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +69: Writing final coordinates. 69: 69: 69: Dynamic load balancing report: 69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 0.7%. -69: The balanceable part of the MD step is 53%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.4%. +69: Average load imbalance: 3.6%. +69: The balanceable part of the MD step is 23%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 0.8%. 69: 69: -69: NOTE: 12 % of the run time was spent in domain decomposition, -69: 3 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: -69: NOTE: 6 % of the run time was spent communicating energies, -69: you might want to increase some nst* mdp options -69: -69: NOTE: 6 % of the run time was spent communicating energies, -69: you might want to increase some nst* mdp options -69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -69: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (150 ms) -69: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s -69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 69: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 69: 69: -69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 69: You are generating velocities so I am assuming you are equilibrating a 69: system. You are using Parrinello-Rahman pressure coupling, but this can 69: be unstable for equilibration. If your system crashes, try equilibrating @@ -225313,26 +225469,29 @@ 69: system, you can probably ignore this warning. 69: 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +69: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 69: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 69: 69: -69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +69: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 69: You are generating velocities so I am assuming you are equilibrating a 69: system. You are using Parrinello-Rahman pressure coupling, but this can 69: be unstable for equilibration. If your system crashes, try equilibrating 69: first with Berendsen pressure coupling. If you are not equilibrating the 69: system, you can probably ignore this warning. 69: +69: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (145 ms) +69: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 -69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 +69: Generated 330891 of the 330891 non-bonded parameter combinations 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: @@ -225345,16 +225504,6 @@ 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: 69: Velocities were taken from a Maxwell distribution at 278 K -69: -69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -69: -69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm -69: -69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm -69: -69: Note that mdrun will redetermine rlist based on the actual pair-list setup -69: -69: This run will generate roughly 0 Mb of data 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: @@ -225374,6 +225523,10 @@ 69: 69: 69: +69: There were 3 notes +69: +69: There was 1 warning +69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm @@ -225384,20 +225537,19 @@ 69: 69: This run will generate roughly 0 Mb of data 69: -69: There were 3 notes +69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: -69: There was 1 warning -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm 69: -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm 69: -69: This is simulation 1 out of 2 running as a composite GROMACS -69: multi-simulation job. Setup for this simulation: +69: Note that mdrun will redetermine rlist based on the actual pair-list setup +69: +69: This run will generate roughly 0 Mb of data +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: Using 2 MPI processes -69: Using 1 OpenMP thread per MPI process 69: This is simulation 0 out of 2 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: 69: @@ -225405,47 +225557,54 @@ 69: Using 1 OpenMP thread per MPI process 69: 69: -69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). -69: -69: NOTE: The number of threads is not equal to the number of (logical) cpus -69: and the -pin option is set to auto: will not pin threads to cpus. -69: This can lead to significant performance degradation. -69: Consider using -pin on (and -pinoffset in case you run multiple jobs). -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. 69: starting mdrun 'spc2' 69: 16 steps, 0.0 ps. 69: 69: Writing final coordinates. 69: -69: Writing final coordinates. -69: 69: 69: Dynamic load balancing report: 69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 0.7%. -69: The balanceable part of the MD step is 54%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.4%. -69: -69: -69: -69: Dynamic load balancing report: -69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 0.7%. -69: The balanceable part of the MD step is 50%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.4%. +69: Average load imbalance: 0.9%. +69: The balanceable part of the MD step is 56%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 0.5%. 69: 69: -69: NOTE: 12 % of the run time was spent in domain decomposition, +69: NOTE: 13 % of the run time was spent in domain decomposition, 69: 3 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: NOTE: 6 % of the run time was spent communicating energies, 69: you might want to increase some nst* mdp options +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: +69: This is simulation 1 out of 2 running as a composite GROMACS +69: multi-simulation job. Setup for this simulation: +69: +69: Using 2 MPI processes +69: Using 1 OpenMP thread per MPI process +69: +69: +69: NOTE: The number of threads is not equal to the number of (logical) cpus +69: and the -pin option is set to auto: will not pin threads to cpus. +69: This can lead to significant performance degradation. +69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: +69: Writing final coordinates. +69: +69: +69: Dynamic load balancing report: +69: DLB was off during the run due to low measured imbalance. +69: Average load imbalance: 0.4%. +69: The balanceable part of the MD step is 55%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 0.2%. +69: 69: 69: NOTE: 12 % of the run time was spent in domain decomposition, 69: 3 % of the run time was spent in pair search, @@ -225453,17 +225612,17 @@ 69: 69: NOTE: 7 % of the run time was spent communicating energies, 69: you might want to increase some nst* mdp options +69: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (144 ms) +69: [----------] 8 tests from LF/ReplicaExchangeTest (1253 ms total) +69: +69: [----------] 2 tests from VV/ReplicaExchangeTest 69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -69: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (150 ms) -69: [----------] 8 tests from LF/ReplicaExchangeTest (1301 ms total) -69: -69: [----------] 2 tests from VV/ReplicaExchangeTest 69: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: @@ -225473,21 +225632,21 @@ 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: 69: -69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 69: You have set rlist larger than the interaction cut-off, but you also have 69: verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. 69: -69: Generating 1-4 interactions: fudge = 0.5 -69: Generated 330891 of the 330891 non-bonded parameter combinations -69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 69: Generating 1-4 interactions: fudge = 0.5 +69: Generating 1-4 interactions: fudge = 0.5 +69: Generated 330891 of the 330891 non-bonded parameter combinations +69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 69: @@ -225495,22 +225654,21 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Velocities were taken from a Maxwell distribution at 288 K +69: Velocities were taken from a Maxwell distribution at 298 K 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Velocities were taken from a Maxwell distribution at 298 K -69: -69: Generated 330891 of the 330891 1-4 parameter combinations +69: Velocities were taken from a Maxwell distribution at 278 K 69: 69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: +69: Velocities were taken from a Maxwell distribution at 268 K +69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -69: Number of degrees of freedom in T-Coupling group System is 27.00 69: 69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm 69: @@ -225518,21 +225676,13 @@ 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -69: You are using a plain Coulomb cut-off, which might produce artifacts. -69: You might want to consider using PME electrostatics. -69: -69: -69: -69: There were 2 notes -69: 69: This run will generate roughly 0 Mb of data 69: -69: Excluding 2 bonded neighbours molecule type 'SOL' +69: Generated 330891 of the 330891 1-4 parameter combinations 69: -69: Velocities were taken from a Maxwell distribution at 278 K +69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Velocities were taken from a Maxwell distribution at 268 K +69: Velocities were taken from a Maxwell distribution at 288 K 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: 69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: @@ -225552,24 +225702,14 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: Number of degrees of freedom in T-Coupling group System is 27.00 -69: Number of degrees of freedom in T-Coupling group System is 27.00 -69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -69: You are using a plain Coulomb cut-off, which might produce artifacts. -69: You might want to consider using PME electrostatics. 69: +69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: +69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm 69: -69: There were 2 notes -69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -69: You are using a plain Coulomb cut-off, which might produce artifacts. -69: You might want to consider using PME electrostatics. -69: -69: +69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm 69: -69: There were 2 notes +69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: @@ -225581,66 +225721,79 @@ 69: 69: This run will generate roughly 0 Mb of data 69: -69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +69: This run will generate roughly 0 Mb of data +69: Number of degrees of freedom in T-Coupling group System is 27.00 +69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +69: You are using a plain Coulomb cut-off, which might produce artifacts. +69: You might want to consider using PME electrostatics. 69: -69: Set rlist, assuming 4x4 atom pair-list, to 0.735 nm, buffer size 0.035 nm 69: -69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: -69: This run will generate roughly 0 Mb of data -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: There were 2 notes +69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +69: You are using a plain Coulomb cut-off, which might produce artifacts. +69: You might want to consider using PME electrostatics. 69: -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: This is simulation 3 out of 4 running as a composite GROMACS -69: multi-simulation job. Setup for this simulation: +69: There were 2 notes 69: -69: Using 1 MPI process -69: This is simulation 1 out of 4 running as a composite GROMACS -69: multi-simulation job. Setup for this simulation: +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +69: You are using a plain Coulomb cut-off, which might produce artifacts. +69: You might want to consider using PME electrostatics. +69: +69: +69: +69: There were 2 notes +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: Using 1 MPI process 69: This is simulation 2 out of 4 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: 69: 69: Using 1 MPI process 69: Using 1 OpenMP thread 69: +69: +69: NOTE: The number of threads is not equal to the number of (logical) cpus +69: and the -pin option is set to auto: will not pin threads to cpus. +69: This can lead to significant performance degradation. +69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: +69: Writing final coordinates. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: 69: This is simulation 0 out of 4 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: 69: 69: Using 1 MPI process 69: Using 1 OpenMP thread 69: -69: Using 1 OpenMP thread -69: -69: Using 1 OpenMP thread -69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. 69: -69: NOTE: The number of threads is not equal to the number of (logical) cpus -69: and the -pin option is set to auto: will not pin threads to cpus. -69: This can lead to significant performance degradation. -69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: Writing final coordinates. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: +69: This is simulation 1 out of 4 running as a composite GROMACS +69: multi-simulation job. Setup for this simulation: +69: +69: Using 1 MPI process +69: Using 1 OpenMP thread 69: -69: NOTE: The number of threads is not equal to the number of (logical) cpus -69: and the -pin option is set to auto: will not pin threads to cpus. -69: This can lead to significant performance degradation. -69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. @@ -225648,18 +225801,24 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. 69: 69: Writing final coordinates. +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: Writing final coordinates. +69: This is simulation 3 out of 4 running as a composite GROMACS +69: multi-simulation job. Setup for this simulation: 69: -69: Writing final coordinates. +69: Using 1 MPI process +69: Using 1 OpenMP thread +69: +69: +69: NOTE: The number of threads is not equal to the number of (logical) cpus +69: and the -pin option is set to auto: will not pin threads to cpus. +69: This can lead to significant performance degradation. +69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. 69: 69: Writing final coordinates. 69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -225670,7 +225829,7 @@ 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -69: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (161 ms) +69: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (159 ms) 69: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: @@ -225706,6 +225865,8 @@ 69: 69: 69: +69: There were 2 notes +69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm @@ -225715,18 +225876,8 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: -69: There were 2 notes 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: -69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: -69: You are using a plain Coulomb cut-off, which might produce artifacts. -69: You might want to consider using PME electrostatics. -69: -69: -69: -69: There were 2 notes -69: 69: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 69: 69: Calculated rlist for 1x1 atom pair-list as 0.741 nm, buffer size 0.041 nm @@ -225735,18 +225886,17 @@ 69: 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: -69: This run will generate roughly 0 Mb of data -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +69: You are using a plain Coulomb cut-off, which might produce artifacts. +69: You might want to consider using PME electrostatics. 69: -69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: -69: This is simulation 1 out of 2 running as a composite GROMACS -69: multi-simulation job. Setup for this simulation: 69: -69: Using 2 MPI processes -69: Using 1 OpenMP thread per MPI process +69: This run will generate roughly 0 Mb of data +69: +69: There were 2 notes +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 69: 69: This is simulation 0 out of 2 running as a composite GROMACS 69: multi-simulation job. Setup for this simulation: @@ -225759,6 +225909,15 @@ 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +69: Changing nstlist from 10 to 40, rlist from 0.735 to 0.879 +69: +69: This is simulation 1 out of 2 running as a composite GROMACS +69: multi-simulation job. Setup for this simulation: +69: +69: Using 2 MPI processes +69: Using 1 OpenMP thread per MPI process +69: 69: 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. @@ -225766,53 +225925,53 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 16 steps, 0.0 ps. -69: starting mdrun 'spc2' -69: 16 steps, 0.0 ps. -69: -69: Writing final coordinates. 69: 69: Writing final coordinates. 69: 69: 69: Dynamic load balancing report: 69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 1.3%. -69: The balanceable part of the MD step is 41%, load imbalance is computed from this. -69: Part of the total run time spent waiting due to load imbalance: 0.5%. +69: Average load imbalance: 1.4%. +69: The balanceable part of the MD step is 40%, load imbalance is computed from this. +69: Part of the total run time spent waiting due to load imbalance: 0.6%. 69: 69: -69: NOTE: 12 % of the run time was spent in domain decomposition, +69: NOTE: 11 % of the run time was spent in domain decomposition, 69: 3 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: +69: NOTE: 8 % of the run time was spent communicating energies, +69: you might want to increase some nst* mdp options +69: starting mdrun 'spc2' +69: 16 steps, 0.0 ps. +69: +69: Writing final coordinates. +69: 69: 69: Dynamic load balancing report: 69: DLB was off during the run due to low measured imbalance. -69: Average load imbalance: 0.6%. -69: The balanceable part of the MD step is 41%, load imbalance is computed from this. +69: Average load imbalance: 0.9%. +69: The balanceable part of the MD step is 39%, load imbalance is computed from this. 69: Part of the total run time spent waiting due to load imbalance: 0.3%. 69: 69: -69: NOTE: 12 % of the run time was spent in domain decomposition, -69: 2 % of the run time was spent in pair search, +69: NOTE: 11 % of the run time was spent in domain decomposition, +69: 3 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: -69: NOTE: 9 % of the run time was spent communicating energies, -69: you might want to increase some nst* mdp options -69: 69: NOTE: 8 % of the run time was spent communicating energies, 69: you might want to increase some nst* mdp options +69: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (146 ms) +69: [----------] 2 tests from VV/ReplicaExchangeTest (306 ms total) +69: 69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 69: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -69: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (150 ms) -69: [----------] 2 tests from VV/ReplicaExchangeTest (312 ms total) -69: 69: [----------] Global test environment tear-down -69: [==========] 10 tests from 2 test suites ran. (1650 ms total) +69: [==========] 10 tests from 2 test suites ran. (1586 ms total) 69: [ PASSED ] 10 tests. -69/81 Test #69: MdrunMultiSimReplexEquivalenceTests ............ Passed 1.83 sec +69/81 Test #69: MdrunMultiSimReplexEquivalenceTests ............ Passed 1.74 sec test 70 Start 70: MdrunMpi1RankPmeTests @@ -225822,7 +225981,7 @@ 70: [==========] Running 19 tests from 1 test suite. 70: [----------] Global test environment set-up. 70: [----------] 19 tests from ReproducesEnergies/PmeTest -70: Setting the LD random seed to -1233205805 +70: Setting the LD random seed to -1078567505 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -225831,15 +225990,15 @@ 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: Number of degrees of freedom in T-Coupling group rest is 12.00 70: +70: The largest distance between excluded atoms is 0.190 nm +70: +70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K +70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 70: NVE simulation: will use the initial temperature of 1046.791 K for 70: determining the Verlet buffer size 70: 70: -70: The largest distance between excluded atoms is 0.190 nm -70: -70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K -70: 70: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 70: 70: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -225850,8 +226009,6 @@ 70: 70: Estimate for the relative computational load of the PME mesh part: 1.00 70: -70: This run will generate roughly 0 Mb of data -70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 70: The optimal PME mesh load for parallel simulations is below 0.5 70: and for highly parallel simulations between 0.25 and 0.33, @@ -225859,21 +226016,21 @@ 70: 70: 70: +70: This run will generate roughly 0 Mb of data +70: 70: There were 2 notes 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 70: For a correct single-point energy evaluation with nsteps = 0, use 70: continuation = yes to avoid constraining the input coordinates. 70: -70: Setting the LD random seed to -843592242 +70: Setting the LD random seed to -17106185 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: 70: Excluding 2 bonded neighbours molecule type 'Methanol' 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' -70: -70: Searching the wall atom type(s) 70: Number of degrees of freedom in T-Coupling group rest is 13.00 70: 70: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: @@ -225881,6 +226038,8 @@ 70: determining the Verlet buffer size 70: 70: +70: Searching the wall atom type(s) +70: 70: The largest distance between excluded atoms is 0.190 nm 70: 70: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K @@ -225893,8 +226052,6 @@ 70: Calculating fourier grid dimensions for X Y Z 70: Using a fourier grid of 28x28x128, spacing 0.108 0.108 0.118 70: -70: Estimate for the relative computational load of the PME mesh part: 1.00 -70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 70: The optimal PME mesh load for parallel simulations is below 0.5 70: and for highly parallel simulations between 0.25 and 0.33, @@ -225904,6 +226061,8 @@ 70: 70: There were 3 notes 70: +70: Estimate for the relative computational load of the PME mesh part: 1.00 +70: 70: This run will generate roughly 0 Mb of data 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu 70: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -225920,12 +226079,12 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.025 0.013 199.4 +70: Time: 0.025 0.012 199.4 70: (ns/day) (hour/ns) -70: Performance: 143.312 0.167 +70: Performance: 146.386 0.164 +70: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9728 ms) 70: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9728 ms) -70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 70: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -225938,13 +226097,7 @@ 70: 20 steps, 0.0 ps. 70: 70: Writing final coordinates. -70: -70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.012 199.4 -70: (ns/day) (hour/ns) -70: Performance: 155.277 0.155 -70: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (15 ms) +70: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (15 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 70: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 70: Test is being skipped because: @@ -225970,7 +226123,13 @@ 70: 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -70: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +70: +70: Core t (s) Wall t (s) (%) +70: Time: 0.024 0.012 199.3 +70: (ns/day) (hour/ns) +70: Performance: 153.896 0.156 +70: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process 70: @@ -225982,11 +226141,11 @@ 70: 0 steps, 0.0 ps. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.002 194.7 +70: Time: 0.004 0.002 195.0 70: (ns/day) (hour/ns) -70: Performance: 37.069 0.647 +70: Performance: 37.776 0.635 70: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (30626 ms) +70: [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (29996 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 70: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 70: Test is being skipped because: @@ -226047,7 +226206,7 @@ 70: Test is being skipped because: 70: it targets using PME rank(s) but the simulation is using only one rank 70: -70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (0 ms) +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (0 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 70: ./src/programs/mdrun/tests/pmetest.cpp:316: Skipped 70: Test is being skipped because: @@ -226081,9 +226240,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.012 199.3 +70: Time: 0.023 0.012 199.3 70: (ns/day) (hour/ns) -70: Performance: 152.876 0.157 +70: Performance: 156.410 0.153 70: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (15 ms) 70: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu @@ -226102,10 +226261,10 @@ 70: Non-GPU build of GROMACS. 70: 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -70: [----------] 19 tests from ReproducesEnergies/PmeTest (40385 ms total) +70: [----------] 19 tests from ReproducesEnergies/PmeTest (39756 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 19 tests from 1 test suite ran. (40413 ms total) +70: [==========] 19 tests from 1 test suite ran. (39769 ms total) 70: [ PASSED ] 4 tests. 70: [ SKIPPED ] 15 tests, listed below: 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -226123,7 +226282,7 @@ 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 70: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -70/81 Test #70: MdrunMpi1RankPmeTests .......................... Passed 40.57 sec +70/81 Test #70: MdrunMpi1RankPmeTests .......................... Passed 39.90 sec test 71 Start 71: MdrunMpi2RankPmeTests @@ -226133,7 +226292,7 @@ 71: [==========] Running 19 tests from 1 test suite. 71: [----------] Global test environment set-up. 71: [----------] 19 tests from ReproducesEnergies/PmeTest -71: Setting the LD random seed to -1913917569 +71: Setting the LD random seed to -1612843467 71: 71: Generated 8 of the 10 non-bonded parameter combinations 71: @@ -226161,7 +226320,6 @@ 71: 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: -71: This run will generate roughly 0 Mb of data 71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 @@ -226169,14 +226327,15 @@ 71: for higher performance, increase the cut-off and the PME grid spacing. 71: 71: +71: This run will generate roughly 0 Mb of data 71: 71: There were 2 notes +71: Setting the LD random seed to -1286131777 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -539363425 71: 71: Generated 8 of the 10 non-bonded parameter combinations 71: @@ -226189,13 +226348,13 @@ 71: 71: The largest distance between excluded atoms is 0.190 nm 71: -71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K -71: 71: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 71: NVE simulation: will use the initial temperature of 966.268 K for 71: determining the Verlet buffer size 71: 71: +71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K +71: 71: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -226206,8 +226365,6 @@ 71: 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -226215,6 +226372,8 @@ 71: 71: 71: +71: This run will generate roughly 0 Mb of data +71: 71: There were 3 notes 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu 71: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -226233,20 +226392,20 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 1.1%. -71: The balanceable part of the MD step is 16%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 0.2%. +71: Average load imbalance: 0.9%. +71: The balanceable part of the MD step is 15%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 0.1%. 71: 71: 71: NOTE: 8 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.042 0.011 398.0 +71: Time: 0.042 0.011 398.1 71: (ns/day) (hour/ns) -71: Performance: 171.145 0.140 +71: Performance: 172.234 0.139 71: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9736 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9718 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 71: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -226265,14 +226424,14 @@ 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. 71: Average load imbalance: 1.1%. -71: The balanceable part of the MD step is 16%, load imbalance is computed from this. +71: The balanceable part of the MD step is 15%, load imbalance is computed from this. 71: Part of the total run time spent waiting due to load imbalance: 0.2%. 71: 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.039 0.010 398.2 +71: Time: 0.039 0.010 398.1 71: (ns/day) (hour/ns) -71: Performance: 186.336 0.129 +71: Performance: 186.359 0.129 71: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (13 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -226294,11 +226453,11 @@ 71: 0 steps, 0.0 ps. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.006 0.002 380.8 +71: Time: 0.008 0.002 380.1 71: (ns/day) (hour/ns) -71: Performance: 52.180 0.460 +71: Performance: 43.706 0.549 71: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (30662 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (30610 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu @@ -226318,11 +226477,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 10.254 2.564 400.0 +71: Time: 10.282 2.570 400.0 71: (ns/day) (hour/ns) -71: Performance: 0.708 33.910 +71: Performance: 0.706 34.001 71: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (5118 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (5132 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto 71: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -226338,11 +226497,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.044 0.011 398.1 +71: Time: 0.046 0.011 398.1 71: (ns/day) (hour/ns) -71: Performance: 162.331 0.148 +71: Performance: 158.028 0.152 71: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (13 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (14 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu @@ -226362,11 +226521,11 @@ 71: 0 steps, 0.0 ps. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 38.986 9.747 400.0 +71: Time: 39.103 9.776 400.0 71: (ns/day) (hour/ns) -71: Performance: 0.009 2707.413 +71: Performance: 0.009 2715.533 71: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (19493 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (19552 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu @@ -226388,25 +226547,25 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 1.1%. -71: The balanceable part of the MD step is 15%, load imbalance is computed from this. +71: Average load imbalance: 1.3%. +71: The balanceable part of the MD step is 16%, load imbalance is computed from this. 71: Part of the total run time spent waiting due to load imbalance: 0.2%. 71: 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.039 0.010 397.4 +71: Time: 0.038 0.009 398.1 71: (ns/day) (hour/ns) -71: Performance: 186.151 0.129 -71: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (13 ms) +71: Performance: 191.769 0.125 +71: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (12 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 71: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -71: [----------] 19 tests from ReproducesEnergies/PmeTest (65053 ms total) +71: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) +71: [----------] 19 tests from ReproducesEnergies/PmeTest (65056 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 19 tests from 1 test suite ran. (65080 ms total) +71: [==========] 19 tests from 1 test suite ran. (65072 ms total) 71: [ PASSED ] 7 tests. 71: [ SKIPPED ] 12 tests, listed below: 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -226421,7 +226580,7 @@ 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 71: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -71/81 Test #71: MdrunMpi2RankPmeTests .......................... Passed 65.25 sec +71/81 Test #71: MdrunMpi2RankPmeTests .......................... Passed 65.22 sec test 72 Start 72: MdrunMpiCoordinationBasicTestsOneRank @@ -226477,9 +226636,12 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.003 0.003 91.3 +72: Time: 0.002 0.002 98.1 72: (ns/day) (hour/ns) -72: Performance: 494.390 0.049 +72: Performance: 814.355 0.029 +72: Generated 1 of the 1 non-bonded parameter combinations +72: +72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -226490,9 +226652,6 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (1) 72: -72: Generated 1 of the 1 non-bonded parameter combinations -72: -72: Excluding 1 bonded neighbours molecule type 'Argon' 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -226508,9 +226667,9 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: There were 3 notes -72: 72: This run will generate roughly 0 Mb of data +72: +72: There were 3 notes 72: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 1 MPI process @@ -226525,9 +226684,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 95.5 +72: Time: 0.001 0.001 95.7 72: (ns/day) (hour/ns) -72: Performance: 1448.188 0.017 +72: Performance: 2338.874 0.010 72: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -226555,16 +226714,6 @@ 72: determining the Verlet buffer size 72: 72: -72: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -72: COM removal frequency is set to (1). -72: Other settings require a global communication frequency of 4. -72: Note that this will require additional global communication steps, -72: which will reduce performance when using multiple ranks. -72: Consider setting nstcomm to a multiple of 4. -72: -72: -72: There were 5 notes -72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -226574,6 +226723,16 @@ 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data +72: +72: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +72: COM removal frequency is set to (1). +72: Other settings require a global communication frequency of 4. +72: Note that this will require additional global communication steps, +72: which will reduce performance when using multiple ranks. +72: Consider setting nstcomm to a multiple of 4. +72: +72: +72: There were 5 notes 72: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 1 MPI process @@ -226588,9 +226747,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 94.8 +72: Time: 0.001 0.001 95.1 72: (ns/day) (hour/ns) -72: Performance: 1862.895 0.013 +72: Performance: 2762.598 0.009 72: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -226614,16 +226773,6 @@ 72: determining the Verlet buffer size 72: 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 72: COM removal frequency is set to (1). 72: Other settings require a global communication frequency of 4. @@ -226633,6 +226782,16 @@ 72: 72: 72: There were 4 notes +72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +72: +72: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 1 MPI process @@ -226647,9 +226806,9 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 94.7 +72: Time: 0.001 0.001 95.3 72: (ns/day) (hour/ns) -72: Performance: 1851.140 0.013 +72: Performance: 2557.324 0.009 72: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 72: @@ -226666,6 +226825,12 @@ 72: Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' +72: Number of degrees of freedom in T-Coupling group System is 33.00 +72: +72: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +72: NVE simulation: will use the initial temperature of 68.810 K for +72: determining the Verlet buffer size +72: 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 72: @@ -226674,12 +226839,8 @@ 72: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: Number of degrees of freedom in T-Coupling group System is 33.00 -72: -72: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -72: NVE simulation: will use the initial temperature of 68.810 K for -72: determining the Verlet buffer size 72: +72: This run will generate roughly 0 Mb of data 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 72: COM removal frequency is set to (1). @@ -226690,8 +226851,6 @@ 72: 72: 72: There were 4 notes -72: -72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 1 MPI process @@ -226706,11 +226865,12 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 95.0 +72: Time: 0.001 0.001 95.2 72: (ns/day) (hour/ns) -72: Performance: 1939.734 0.012 +72: Performance: 2663.465 0.009 72: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +72: Generated 1 of the 1 non-bonded parameter combinations 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -226722,7 +226882,6 @@ 72: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 72: setting nstcomm equal to nstcalcenergy for less overhead 72: -72: Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -226732,16 +226891,6 @@ 72: determining the Verlet buffer size 72: 72: -72: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -72: COM removal frequency is set to (1). -72: Other settings require a global communication frequency of 4. -72: Note that this will require additional global communication steps, -72: which will reduce performance when using multiple ranks. -72: Consider setting nstcomm to a multiple of 4. -72: -72: -72: There were 4 notes -72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -226751,6 +226900,16 @@ 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data +72: +72: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +72: COM removal frequency is set to (1). +72: Other settings require a global communication frequency of 4. +72: Note that this will require additional global communication steps, +72: which will reduce performance when using multiple ranks. +72: Consider setting nstcomm to a multiple of 4. +72: +72: +72: There were 4 notes 72: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 1 MPI process @@ -226765,18 +226924,18 @@ 72: Writing final coordinates. 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.001 94.8 +72: Time: 0.001 0.001 95.4 72: (ns/day) (hour/ns) -72: Performance: 1928.802 0.012 +72: Performance: 2483.109 0.010 +72: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (27 ms) 72: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -72: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (42 ms) -72: [----------] 1 test from BasicPropagators/PeriodicActionsTest (42 ms total) +72: [----------] 1 test from BasicPropagators/PeriodicActionsTest (27 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 1 test from 1 test suite ran. (59 ms total) +72: [==========] 1 test from 1 test suite ran. (36 ms total) 72: [ PASSED ] 1 test. -72/81 Test #72: MdrunMpiCoordinationBasicTestsOneRank .......... Passed 0.22 sec +72/81 Test #72: MdrunMpiCoordinationBasicTestsOneRank .......... Passed 0.18 sec test 73 Start 73: MdrunMpiCoordinationBasicTestsTwoRanks @@ -226797,9 +226956,6 @@ 73: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 73: Setting nstcalcenergy (100) equal to nstenergy (1) 73: -73: Generated 1 of the 1 non-bonded parameter combinations -73: -73: Excluding 1 bonded neighbours molecule type 'Argon' 73: Number of degrees of freedom in T-Coupling group System is 33.00 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -226807,6 +226963,11 @@ 73: determining the Verlet buffer size 73: 73: +73: There were 3 notes +73: Generated 1 of the 1 non-bonded parameter combinations +73: +73: Excluding 1 bonded neighbours molecule type 'Argon' +73: 73: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 73: 73: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -226816,8 +226977,6 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data -73: -73: There were 3 notes 73: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -226834,9 +226993,9 @@ 73: 73: Dynamic load balancing report: 73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 3.9%. -73: The balanceable part of the MD step is 56%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 2.2%. +73: Average load imbalance: 6.7%. +73: The balanceable part of the MD step is 57%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 3.9%. 73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 73: 73: @@ -226844,9 +227003,9 @@ 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.006 0.003 195.8 +73: Time: 0.005 0.003 195.8 73: (ns/day) (hour/ns) -73: Performance: 472.547 0.051 +73: Performance: 531.957 0.045 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -226857,9 +227016,6 @@ 73: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 73: Setting nstcalcenergy (100) equal to nstenergy (1) 73: -73: Generated 1 of the 1 non-bonded parameter combinations -73: -73: Excluding 1 bonded neighbours molecule type 'Argon' 73: Number of degrees of freedom in T-Coupling group System is 33.00 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -226868,6 +227024,9 @@ 73: 73: 73: There were 3 notes +73: Generated 1 of the 1 non-bonded parameter combinations +73: +73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 73: @@ -226893,25 +227052,24 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 4.2%. -73: The balanceable part of the MD step is 58%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 2.4%. -73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +73: DLB was off during the run due to low measured imbalance. +73: Average load imbalance: 2.8%. +73: The balanceable part of the MD step is 61%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 1.7%. 73: 73: -73: NOTE: 41 % of the run time was spent communicating energies, +73: NOTE: 33 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.003 0.002 192.9 +73: Time: 0.003 0.001 188.2 73: (ns/day) (hour/ns) -73: Performance: 823.554 0.029 -73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +73: Performance: 1099.713 0.022 73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +73: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +73: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 73: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -226936,16 +227094,6 @@ 73: determining the Verlet buffer size 73: 73: -73: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -73: COM removal frequency is set to (1). -73: Other settings require a global communication frequency of 4. -73: Note that this will require additional global communication steps, -73: which will reduce performance when using multiple ranks. -73: Consider setting nstcomm to a multiple of 4. -73: -73: -73: There were 5 notes -73: 73: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 73: 73: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -226955,6 +227103,16 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data +73: +73: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +73: COM removal frequency is set to (1). +73: Other settings require a global communication frequency of 4. +73: Note that this will require additional global communication steps, +73: which will reduce performance when using multiple ranks. +73: Consider setting nstcomm to a multiple of 4. +73: +73: +73: There were 5 notes 73: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -226970,25 +227128,25 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 7.0%. -73: The balanceable part of the MD step is 46%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 3.2%. -73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +73: DLB was off during the run due to low measured imbalance. +73: Average load imbalance: 2.2%. +73: The balanceable part of the MD step is 58%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 1.3%. 73: 73: -73: NOTE: 26 % of the run time was spent communicating energies, +73: NOTE: 32 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.002 0.001 190.6 +73: Time: 0.002 0.001 189.4 73: (ns/day) (hour/ns) -73: Performance: 1238.933 0.019 +73: Performance: 1706.536 0.014 73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +73: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +73: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 73: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 73: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -226999,15 +227157,24 @@ 73: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 73: setting nstcomm equal to nstcalcenergy for less overhead 73: -73: Generated 1 of the 1 non-bonded parameter combinations 73: 73: Excluding 1 bonded neighbours molecule type 'Argon' +73: 73: Number of degrees of freedom in T-Coupling group System is 33.00 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 73: NVE simulation: will use the initial temperature of 68.810 K for 73: determining the Verlet buffer size 73: +73: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +73: +73: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +73: +73: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +73: +73: Note that mdrun will redetermine rlist based on the actual pair-list setup +73: +73: This run will generate roughly 0 Mb of data 73: 73: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 73: COM removal frequency is set to (1). @@ -227018,16 +227185,6 @@ 73: 73: 73: There were 4 notes -73: -73: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -73: -73: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -73: -73: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -73: -73: Note that mdrun will redetermine rlist based on the actual pair-list setup -73: -73: This run will generate roughly 0 Mb of data 73: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -227043,23 +227200,22 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 5.3%. -73: The balanceable part of the MD step is 54%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 2.9%. -73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +73: DLB was off during the run due to low measured imbalance. +73: Average load imbalance: 2.4%. +73: The balanceable part of the MD step is 56%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 1.4%. 73: 73: -73: NOTE: 32 % of the run time was spent communicating energies, +73: NOTE: 34 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.002 0.001 190.1 +73: Time: 0.002 0.001 184.2 73: (ns/day) (hour/ns) -73: Performance: 1390.496 0.017 -73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +73: Performance: 1532.105 0.016 73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -227082,16 +227238,6 @@ 73: determining the Verlet buffer size 73: 73: -73: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -73: COM removal frequency is set to (1). -73: Other settings require a global communication frequency of 4. -73: Note that this will require additional global communication steps, -73: which will reduce performance when using multiple ranks. -73: Consider setting nstcomm to a multiple of 4. -73: -73: -73: There were 4 notes -73: 73: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 73: 73: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -227101,6 +227247,16 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data +73: +73: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +73: COM removal frequency is set to (1). +73: Other settings require a global communication frequency of 4. +73: Note that this will require additional global communication steps, +73: which will reduce performance when using multiple ranks. +73: Consider setting nstcomm to a multiple of 4. +73: +73: +73: There were 4 notes 73: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -227116,23 +227272,22 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 6.3%. -73: The balanceable part of the MD step is 54%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 3.4%. -73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +73: DLB was off during the run due to low measured imbalance. +73: Average load imbalance: 2.3%. +73: The balanceable part of the MD step is 55%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 1.3%. 73: 73: -73: NOTE: 28 % of the run time was spent communicating energies, +73: NOTE: 36 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.002 0.002 131.0 +73: Time: 0.002 0.001 189.1 73: (ns/day) (hour/ns) -73: Performance: 917.984 0.026 -73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +73: Performance: 1456.233 0.016 73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -227155,16 +227310,6 @@ 73: determining the Verlet buffer size 73: 73: -73: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -73: COM removal frequency is set to (1). -73: Other settings require a global communication frequency of 4. -73: Note that this will require additional global communication steps, -73: which will reduce performance when using multiple ranks. -73: Consider setting nstcomm to a multiple of 4. -73: -73: -73: There were 4 notes -73: 73: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 73: 73: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -227174,6 +227319,18 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data +73: +73: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +73: COM removal frequency is set to (1). +73: Other settings require a global communication frequency of 4. +73: Note that this will require additional global communication steps, +73: which will reduce performance when using multiple ranks. +73: Consider setting nstcomm to a multiple of 4. +73: +73: +73: There were 4 notes +73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 73: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -227189,31 +227346,28 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 5.2%. -73: The balanceable part of the MD step is 54%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 2.9%. -73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +73: DLB was off during the run due to low measured imbalance. +73: Average load imbalance: 1.3%. +73: The balanceable part of the MD step is 56%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 0.7%. 73: 73: -73: NOTE: 33 % of the run time was spent communicating energies, +73: NOTE: 36 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.002 0.001 189.7 +73: Time: 0.002 0.001 189.5 73: (ns/day) (hour/ns) -73: Performance: 1450.063 0.017 -73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +73: Performance: 1580.855 0.015 73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -73: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -73: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (43 ms) -73: [----------] 1 test from BasicPropagators/PeriodicActionsTest (44 ms total) +73: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (38 ms) +73: [----------] 1 test from BasicPropagators/PeriodicActionsTest (38 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 1 test from 1 test suite ran. (61 ms total) +73: [==========] 1 test from 1 test suite ran. (49 ms total) 73: [ PASSED ] 1 test. -73/81 Test #73: MdrunMpiCoordinationBasicTestsTwoRanks ......... Passed 0.24 sec +73/81 Test #73: MdrunMpiCoordinationBasicTestsTwoRanks ......... Passed 0.19 sec test 74 Start 74: MdrunMpiCoordinationCouplingTestsOneRank @@ -227246,6 +227400,8 @@ 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: +74: There were 3 notes +74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm @@ -227253,8 +227409,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: -74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -227269,9 +227423,22 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 97.9 +74: Time: 0.002 0.002 98.1 74: (ns/day) (hour/ns) -74: Performance: 480.958 0.050 +74: Performance: 750.651 0.032 +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -227282,9 +227449,6 @@ 74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (1) 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -227292,16 +227456,6 @@ 74: determining the Verlet buffer size 74: 74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -227317,9 +227471,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 1351.600 0.018 +74: Performance: 1804.509 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -227335,17 +227489,17 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 74: NVE simulation: will use the initial temperature of 68.810 K for 74: determining the Verlet buffer size 74: -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -227377,7 +227531,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 94.7 74: (ns/day) (hour/ns) -74: Performance: 1885.127 0.013 +74: Performance: 2460.301 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -227401,16 +227555,6 @@ 74: determining the Verlet buffer size 74: 74: -74: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -74: COM removal frequency is set to (5). -74: Other settings require a global communication frequency of 4. -74: Note that this will require additional global communication steps, -74: which will reduce performance when using multiple ranks. -74: Consider setting nstcomm to a multiple of 4. -74: -74: -74: There were 4 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -227420,6 +227564,16 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +74: COM removal frequency is set to (5). +74: Other settings require a global communication frequency of 4. +74: Note that this will require additional global communication steps, +74: which will reduce performance when using multiple ranks. +74: Consider setting nstcomm to a multiple of 4. +74: +74: +74: There were 4 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -227434,9 +227588,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.6 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 1450.917 0.017 +74: Performance: 2334.442 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 74: @@ -227453,12 +227607,22 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 74: NVE simulation: will use the initial temperature of 68.810 K for 74: determining the Verlet buffer size 74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 74: COM removal frequency is set to (5). @@ -227469,16 +227633,6 @@ 74: 74: 74: There were 4 notes -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -227493,9 +227647,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.6 +74: Time: 0.001 0.001 94.4 74: (ns/day) (hour/ns) -74: Performance: 1845.042 0.013 +74: Performance: 2385.054 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 74: @@ -227512,12 +227666,22 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 74: NVE simulation: will use the initial temperature of 68.810 K for 74: determining the Verlet buffer size 74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 74: COM removal frequency is set to (5). @@ -227528,16 +227692,6 @@ 74: 74: 74: There were 4 notes -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -227552,12 +227706,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.6 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 1491.669 0.016 +74: Performance: 2420.666 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (44 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (30 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -227614,9 +227768,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.9 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 1484.123 0.016 +74: Performance: 1654.295 0.015 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -227638,6 +227792,12 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +74: NVE simulation: will use the initial temperature of 68.810 K for +74: determining the Verlet buffer size +74: 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: @@ -227648,12 +227808,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -74: NVE simulation: will use the initial temperature of 68.810 K for -74: determining the Verlet buffer size -74: 74: 74: There were 3 notes 74: @@ -227672,9 +227826,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.2 +74: Time: 0.001 0.001 95.6 74: (ns/day) (hour/ns) -74: Performance: 1880.523 0.013 +74: Performance: 2060.399 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -227705,10 +227859,6 @@ 74: determining the Verlet buffer size 74: 74: -74: There were 3 notes -74: -74: There was 1 warning -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -227718,6 +227868,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -227731,16 +227885,14 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 32 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.1 +74: Time: 0.001 0.001 95.0 74: (ns/day) (hour/ns) -74: Performance: 1524.899 0.016 +74: Performance: 2655.428 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -227759,7 +227911,6 @@ 74: ensures fast relaxation without oscillations, and for anisotropic scaling 74: you likely want to use the Parrinello-Rahman barostat. 74: -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -227796,9 +227947,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.7 +74: Time: 0.001 0.001 94.5 74: (ns/day) (hour/ns) -74: Performance: 2253.326 0.011 +74: Performance: 2438.873 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 74: @@ -227830,10 +227981,6 @@ 74: determining the Verlet buffer size 74: 74: -74: There were 3 notes -74: -74: There was 1 warning -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -227843,6 +227990,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -227857,9 +228008,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.5 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2332.675 0.010 +74: Performance: 2440.806 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 74: @@ -227884,17 +228035,13 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 74: NVE simulation: will use the initial temperature of 68.810 K for 74: determining the Verlet buffer size 74: -74: -74: There were 3 notes -74: -74: There was 1 warning -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -227904,6 +228051,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -227914,17 +228065,18 @@ 74: 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (27 ms) 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.001 0.001 95.4 74: (ns/day) (hour/ns) -74: Performance: 2322.124 0.010 +74: Performance: 2297.872 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (30 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 +74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -227935,7 +228087,6 @@ 74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (1) 74: -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -227945,8 +228096,6 @@ 74: determining the Verlet buffer size 74: 74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -227956,6 +228105,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -227970,9 +228121,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.8 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 1744.716 0.014 +74: Performance: 1770.794 0.014 +74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -227983,7 +228135,6 @@ 74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (1) 74: -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -227993,8 +228144,6 @@ 74: determining the Verlet buffer size 74: 74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -228004,6 +228153,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -228018,9 +228169,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.0 +74: Time: 0.001 0.001 95.8 74: (ns/day) (hour/ns) -74: Performance: 2217.636 0.011 +74: Performance: 2178.428 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -228068,9 +228219,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.6 +74: Time: 0.001 0.001 95.3 74: (ns/day) (hour/ns) -74: Performance: 1922.782 0.012 +74: Performance: 2289.332 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -228087,6 +228238,12 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +74: NVE simulation: will use the initial temperature of 68.810 K for +74: determining the Verlet buffer size +74: 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: @@ -228097,12 +228254,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -74: NVE simulation: will use the initial temperature of 68.810 K for -74: determining the Verlet buffer size -74: 74: 74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -228119,9 +228270,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.8 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 1845.594 0.013 +74: Performance: 2550.970 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 74: @@ -228145,8 +228296,6 @@ 74: determining the Verlet buffer size 74: 74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -228156,6 +228305,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -228170,9 +228321,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 94.4 74: (ns/day) (hour/ns) -74: Performance: 1646.337 0.015 +74: Performance: 2341.541 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 74: @@ -228189,15 +228340,13 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 74: NVE simulation: will use the initial temperature of 68.810 K for 74: determining the Verlet buffer size 74: -74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -228207,6 +228356,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -228221,12 +228372,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.2 +74: Time: 0.001 0.001 95.3 74: (ns/day) (hour/ns) -74: Performance: 2569.055 0.009 +74: Performance: 2425.431 0.010 +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (27 ms) 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (26 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -228241,11 +228392,9 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 74: @@ -228254,6 +228403,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -228269,9 +228420,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.8 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 2048.070 0.012 +74: Performance: 2108.348 0.011 +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -228282,13 +228436,8 @@ 74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (1) 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -228298,6 +228447,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -228313,9 +228464,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.2 +74: Time: 0.001 0.001 95.6 74: (ns/day) (hour/ns) -74: Performance: 2554.143 0.009 +74: Performance: 2443.710 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -228332,6 +228483,7 @@ 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -228341,7 +228493,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 74: COM removal frequency is set to (5). @@ -228367,9 +228518,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.9 +74: Time: 0.001 0.001 94.2 74: (ns/day) (hour/ns) -74: Performance: 2845.540 0.008 +74: Performance: 2713.918 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -228397,6 +228548,7 @@ 74: 74: 74: There were 3 notes +74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -228407,7 +228559,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: 74: Using 1 MPI process @@ -228422,9 +228573,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.001 0.001 94.5 74: (ns/day) (hour/ns) -74: Performance: 2697.283 0.009 +74: Performance: 2521.733 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 74: @@ -228441,8 +228592,18 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 74: COM removal frequency is set to (5). 74: Other settings require a global communication frequency of 2. @@ -228452,16 +228613,6 @@ 74: 74: 74: There were 3 notes -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -228479,9 +228630,10 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2561.577 0.009 +74: Performance: 2735.610 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -228493,21 +228645,10 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -74: COM removal frequency is set to (5). -74: Other settings require a global communication frequency of 2. -74: Note that this will require additional global communication steps, -74: which will reduce performance when using multiple ranks. -74: Consider setting nstcomm to a multiple of 2. -74: -74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -228517,6 +228658,16 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +74: COM removal frequency is set to (5). +74: Other settings require a global communication frequency of 2. +74: Note that this will require additional global communication steps, +74: which will reduce performance when using multiple ranks. +74: Consider setting nstcomm to a multiple of 2. +74: +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -228532,13 +228683,14 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2587.398 0.009 +74: Performance: 2710.336 0.009 +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (24 ms) 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (23 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 +74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -228557,15 +228709,10 @@ 74: ensures fast relaxation without oscillations, and for anisotropic scaling 74: you likely want to use the Parrinello-Rahman barostat. 74: -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes -74: -74: There was 1 warning 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -228575,6 +228722,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -228590,9 +228741,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.001 96.4 74: (ns/day) (hour/ns) -74: Performance: 1931.826 0.012 +74: Performance: 1889.173 0.013 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -228614,6 +228765,7 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -228624,7 +228776,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes 74: @@ -228644,9 +228795,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.4 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 2352.269 0.010 +74: Performance: 2236.962 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -228667,6 +228818,7 @@ 74: ensures fast relaxation without oscillations, and for anisotropic scaling 74: you likely want to use the Parrinello-Rahman barostat. 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' @@ -228680,7 +228832,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes 74: @@ -228700,9 +228851,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.4 +74: Time: 0.001 0.001 94.3 74: (ns/day) (hour/ns) -74: Performance: 2692.567 0.009 +74: Performance: 2570.127 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -228727,12 +228878,8 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes -74: -74: There was 1 warning 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -228741,6 +228888,10 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: +74: There were 2 notes +74: +74: There was 1 warning +74: 74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 @@ -228757,9 +228908,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.4 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2501.256 0.010 +74: Performance: 2354.067 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 74: @@ -228784,7 +228935,6 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -228794,11 +228944,12 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: +74: This run will generate roughly 0 Mb of data +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: 74: There were 2 notes 74: 74: There was 1 warning -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -228814,9 +228965,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.4 +74: Time: 0.001 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2498.213 0.010 +74: Performance: 2705.575 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 74: @@ -228841,12 +228992,8 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes -74: -74: There was 1 warning 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -228856,6 +229003,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -228871,12 +229022,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.5 +74: Time: 0.001 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2639.500 0.009 +74: Performance: 2324.752 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (23 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (25 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -228893,8 +229044,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -228904,6 +229053,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -228919,9 +229070,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 96.8 74: (ns/day) (hour/ns) -74: Performance: 1874.230 0.013 +74: Performance: 1592.296 0.015 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -228963,9 +229114,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.9 +74: Time: 0.001 0.001 95.7 74: (ns/day) (hour/ns) -74: Performance: 2269.931 0.011 +74: Performance: 2209.682 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -228983,8 +229134,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -228994,6 +229143,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -229009,9 +229160,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.7 +74: Time: 0.000 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2665.770 0.009 +74: Performance: 2804.094 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -229030,8 +229181,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -229041,6 +229190,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -229056,9 +229207,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.4 +74: Time: 0.001 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2498.213 0.010 +74: Performance: 2485.112 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 74: @@ -229077,8 +229228,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -229088,6 +229237,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -229103,9 +229254,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 92.3 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2522.766 0.010 +74: Performance: 2649.718 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 74: @@ -229120,11 +229271,12 @@ 74: setting nstcomm equal to nstcalcenergy for less overhead 74: 74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes +74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -229135,7 +229287,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: 74: Using 1 MPI process @@ -229150,13 +229301,16 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.6 +74: Time: 0.001 0.001 94.0 74: (ns/day) (hour/ns) -74: Performance: 2557.324 0.009 -74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +74: Performance: 2418.765 0.010 74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (24 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 +74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -229167,13 +229321,8 @@ 74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (1) 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -229183,6 +229332,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -229198,9 +229349,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.6 +74: Time: 0.001 0.001 96.0 74: (ns/day) (hour/ns) -74: Performance: 1887.437 0.013 +74: Performance: 2084.803 0.012 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -229216,8 +229367,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -229227,6 +229376,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -229242,9 +229393,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 92.5 +74: Time: 0.001 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 2345.106 0.010 +74: Performance: 2422.569 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -229262,8 +229413,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -229273,6 +229422,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -229288,9 +229439,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.7 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 2790.124 0.009 +74: Performance: 2539.404 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -229307,10 +229458,8 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -229320,6 +229469,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -229335,9 +229486,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 91.9 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2493.158 0.010 +74: Performance: 2592.842 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 74: @@ -229354,10 +229505,8 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -229367,6 +229516,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -229382,11 +229533,14 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.0 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2456.377 0.010 +74: Performance: 2542.548 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -229398,10 +229552,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -229410,10 +229562,9 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: This run will generate roughly 0 Mb of data 74: 74: There were 2 notes -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -229429,12 +229580,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.6 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2609.315 0.009 +74: Performance: 2556.263 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (23 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (24 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -229455,8 +229606,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -229466,6 +229615,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -229481,9 +229632,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 2049.432 0.012 +74: Performance: 1970.129 0.012 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -229501,10 +229652,8 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 3 notes 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -229514,6 +229663,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -229531,7 +229682,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2513.502 0.010 +74: Performance: 2702.015 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -229551,6 +229702,7 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -229561,7 +229713,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 74: COM removal frequency is set to (5). @@ -229587,9 +229738,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.8 +74: Time: 0.000 0.001 95.0 74: (ns/day) (hour/ns) -74: Performance: 2828.555 0.008 +74: Performance: 2846.855 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -229646,9 +229797,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.7 +74: Time: 0.000 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2682.017 0.009 +74: Performance: 2825.960 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 74: @@ -229705,9 +229856,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.6 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2532.098 0.009 +74: Performance: 2791.388 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 74: @@ -229728,6 +229879,7 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -229736,7 +229888,6 @@ 74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: This run will generate roughly 0 Mb of data 74: @@ -229764,12 +229915,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 2671.550 0.009 +74: Performance: 2690.216 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (23 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (24 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -229798,20 +229949,20 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: -74: There was 1 warning -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 74: +74: There were 3 notes +74: +74: There was 1 warning +74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: 74: Using 1 MPI process @@ -229826,9 +229977,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 2021.856 0.012 +74: Performance: 2031.188 0.012 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -229856,10 +230007,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: -74: There was 1 warning -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -229869,6 +230016,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -229884,9 +230035,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.3 +74: Time: 0.001 0.001 95.6 74: (ns/day) (hour/ns) -74: Performance: 2434.055 0.010 +74: Performance: 2216.041 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -229916,10 +230067,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: -74: There was 1 warning -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -229929,6 +230076,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -229944,9 +230095,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.000 0.001 94.9 +74: Time: 0.000 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2856.094 0.008 +74: Performance: 2786.338 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -229977,10 +230128,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: -74: There was 1 warning -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -229990,6 +230137,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230005,9 +230156,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.000 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2566.914 0.009 +74: Performance: 2858.744 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 74: @@ -230038,10 +230189,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: -74: There was 1 warning -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -230051,6 +230198,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230066,9 +230217,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 2549.915 0.009 +74: Performance: 2658.867 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 74: @@ -230098,6 +230249,7 @@ 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -230106,8 +230258,6 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 3 notes 74: @@ -230127,12 +230277,13 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.5 +74: Time: 0.000 0.001 94.8 74: (ns/day) (hour/ns) -74: Performance: 2573.347 0.009 +74: Performance: 2873.411 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +74: This run will generate roughly 0 Mb of data 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (23 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (24 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -230151,10 +230302,8 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 3 notes 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -230164,6 +230313,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230181,7 +230332,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 95.8 74: (ns/day) (hour/ns) -74: Performance: 1958.853 0.012 +74: Performance: 2193.163 0.011 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -230201,8 +230352,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -230212,6 +230361,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230227,12 +230378,15 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.1 +74: Time: 0.001 0.001 95.0 74: (ns/day) (hour/ns) -74: Performance: 2392.464 0.010 +74: Performance: 2663.465 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' +74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -230246,9 +230400,7 @@ 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 74: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -230258,10 +230410,9 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: 74: There were 3 notes +74: +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230277,12 +230428,13 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.6 +74: Time: 0.001 0.001 95.2 74: (ns/day) (hour/ns) -74: Performance: 2747.812 0.009 +74: Performance: 2719.909 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -230297,13 +230449,10 @@ 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 74: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 74: -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -230313,6 +230462,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230328,11 +230479,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.5 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 2614.853 0.009 +74: Performance: 2435.017 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -230348,13 +230500,10 @@ 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 74: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 74: -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 3 notes 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -230364,6 +230513,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230379,9 +230530,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.001 0.001 93.6 74: (ns/day) (hour/ns) -74: Performance: 2619.300 0.009 +74: Performance: 2535.224 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 74: @@ -230404,8 +230555,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -230415,6 +230564,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230430,12 +230581,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.5 +74: Time: 0.001 0.001 95.0 74: (ns/day) (hour/ns) -74: Performance: 2636.112 0.009 +74: Performance: 2637.240 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (23 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (25 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -230456,8 +230607,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -230467,6 +230616,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230482,9 +230633,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 95.4 74: (ns/day) (hour/ns) -74: Performance: 2008.016 0.012 +74: Performance: 1919.188 0.013 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -230504,8 +230655,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -230515,6 +230664,9 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230532,7 +230684,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 95.4 74: (ns/day) (hour/ns) -74: Performance: 2365.819 0.010 +74: Performance: 2448.567 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -230549,13 +230701,10 @@ 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 74: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 74: -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 3 notes 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -230565,6 +230714,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230580,9 +230731,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.4 +74: Time: 0.000 0.001 94.1 74: (ns/day) (hour/ns) -74: Performance: 2772.544 0.009 +74: Performance: 2777.545 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -230605,8 +230756,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -230616,6 +230765,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230631,9 +230782,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.9 +74: Time: 0.001 0.001 94.6 74: (ns/day) (hour/ns) -74: Performance: 2539.404 0.009 +74: Performance: 2757.652 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 74: @@ -230656,8 +230807,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -230667,6 +230816,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230682,9 +230833,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.6 +74: Time: 0.001 0.001 92.2 74: (ns/day) (hour/ns) -74: Performance: 2556.263 0.009 +74: Performance: 2500.241 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 74: @@ -230705,19 +230856,19 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 3 notes 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230733,13 +230884,13 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.8 +74: Time: 0.001 0.001 94.0 74: (ns/day) (hour/ns) -74: Performance: 2473.141 0.010 +74: Performance: 2371.283 0.010 +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (25 ms) +74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (23 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -230759,11 +230910,11 @@ 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -230781,9 +230932,10 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.5 +74: Time: 0.001 0.001 96.9 74: (ns/day) (hour/ns) -74: Performance: 1942.180 0.012 +74: Performance: 1811.939 0.013 +74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -230794,9 +230946,9 @@ 74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (1) 74: -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -230807,7 +230959,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -230825,12 +230976,13 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.6 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 1867.412 0.013 +74: Performance: 2642.897 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -230840,21 +230992,10 @@ 74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -74: COM removal frequency is set to (5). -74: Other settings require a global communication frequency of 4. -74: Note that this will require additional global communication steps, -74: which will reduce performance when using multiple ranks. -74: Consider setting nstcomm to a multiple of 4. -74: -74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -230864,6 +231005,16 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +74: COM removal frequency is set to (5). +74: Other settings require a global communication frequency of 4. +74: Note that this will require additional global communication steps, +74: which will reduce performance when using multiple ranks. +74: Consider setting nstcomm to a multiple of 4. +74: +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230879,9 +231030,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.9 +74: Time: 0.000 0.000 95.8 74: (ns/day) (hour/ns) -74: Performance: 2776.293 0.009 +74: Performance: 3091.116 0.008 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -230898,6 +231049,16 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -230909,16 +231070,6 @@ 74: 74: 74: There were 3 notes -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230934,9 +231085,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 2534.181 0.009 +74: Performance: 2200.998 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 74: @@ -230955,16 +231106,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -74: COM removal frequency is set to (5). -74: Other settings require a global communication frequency of 4. -74: Note that this will require additional global communication steps, -74: which will reduce performance when using multiple ranks. -74: Consider setting nstcomm to a multiple of 4. -74: -74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -230974,6 +231115,16 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +74: COM removal frequency is set to (5). +74: Other settings require a global communication frequency of 4. +74: Note that this will require additional global communication steps, +74: which will reduce performance when using multiple ranks. +74: Consider setting nstcomm to a multiple of 4. +74: +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -230989,11 +231140,16 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.001 94.0 74: (ns/day) (hour/ns) -74: Performance: 2600.504 0.009 +74: Performance: 2523.799 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -231005,11 +231161,16 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 74: COM removal frequency is set to (5). 74: Other settings require a global communication frequency of 4. @@ -231019,16 +231180,6 @@ 74: 74: 74: There were 3 notes -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -231044,12 +231195,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.6 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 2528.979 0.009 +74: Performance: 1956.987 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (23 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (26 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -231069,14 +231220,15 @@ 74: ensures fast relaxation without oscillations, and for anisotropic scaling 74: you likely want to use the Parrinello-Rahman barostat. 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes 74: 74: There was 1 warning +74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -231087,7 +231239,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: 74: Using 1 MPI process @@ -231102,9 +231253,22 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.0 +74: Time: 0.001 0.001 96.9 74: (ns/day) (hour/ns) -74: Performance: 1316.929 0.018 +74: Performance: 1707.955 0.014 +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -231123,24 +231287,11 @@ 74: ensures fast relaxation without oscillations, and for anisotropic scaling 74: you likely want to use the Parrinello-Rahman barostat. 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes 74: 74: There was 1 warning -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -231156,9 +231307,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.9 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 2193.163 0.011 +74: Performance: 2309.934 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -231184,6 +231335,10 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: +74: There were 2 notes +74: +74: There was 1 warning +74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -231193,10 +231348,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: -74: There were 2 notes -74: -74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -231212,9 +231363,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.4 +74: Time: 0.001 0.001 95.6 74: (ns/day) (hour/ns) -74: Performance: 2552.027 0.009 +74: Performance: 2716.311 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -231239,6 +231390,7 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -231249,7 +231401,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes 74: @@ -231271,9 +231422,12 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 95.7 74: (ns/day) (hour/ns) -74: Performance: 2348.682 0.010 +74: Performance: 2648.579 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -231293,15 +231447,8 @@ 74: ensures fast relaxation without oscillations, and for anisotropic scaling 74: you likely want to use the Parrinello-Rahman barostat. 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: -74: There was 1 warning -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -231311,6 +231458,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -231326,9 +231477,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 95.8 74: (ns/day) (hour/ns) -74: Performance: 2470.166 0.010 +74: Performance: 2387.827 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 74: @@ -231353,6 +231504,7 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -231363,7 +231515,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes 74: @@ -231383,12 +231534,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.5 +74: Time: 0.001 0.001 95.8 74: (ns/day) (hour/ns) -74: Performance: 1771.304 0.014 +74: Performance: 2459.319 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (24 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (25 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -231403,6 +231554,9 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: +74: There were 2 notes 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -231412,9 +231566,6 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes 74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 @@ -231431,9 +231582,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.5 +74: Time: 0.001 0.001 96.8 74: (ns/day) (hour/ns) -74: Performance: 1853.368 0.013 +74: Performance: 1878.803 0.013 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -231449,8 +231600,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -231460,6 +231609,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -231475,9 +231626,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.1 +74: Time: 0.001 0.001 96.3 74: (ns/day) (hour/ns) -74: Performance: 2281.701 0.011 +74: Performance: 2291.888 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -231521,9 +231672,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.4 +74: Time: 0.001 0.001 94.9 74: (ns/day) (hour/ns) -74: Performance: 1917.396 0.013 +74: Performance: 2559.449 0.009 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -231543,6 +231694,7 @@ 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes +74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -231553,7 +231705,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: 74: Using 1 MPI process @@ -231568,9 +231719,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 95.8 74: (ns/day) (hour/ns) -74: Performance: 2469.176 0.010 +74: Performance: 2330.909 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 74: @@ -231589,8 +231740,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -231600,6 +231749,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -231615,11 +231766,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.001 95.9 74: (ns/day) (hour/ns) -74: Performance: 2451.490 0.010 +74: Performance: 2339.762 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -231631,13 +231783,10 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -231647,6 +231796,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -231662,12 +231813,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.001 95.1 74: (ns/day) (hour/ns) -74: Performance: 2404.603 0.010 +74: Performance: 2418.765 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (23 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (25 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -231683,6 +231834,12 @@ 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: +74: NVE simulation: will use the initial temperature of 68.810 K for +74: determining the Verlet buffer size +74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -231692,12 +231849,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: -74: NVE simulation: will use the initial temperature of 68.810 K for -74: determining the Verlet buffer size -74: 74: 74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -231714,9 +231865,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.7 +74: Time: 0.001 0.001 98.0 74: (ns/day) (hour/ns) -74: Performance: 1312.720 0.018 +74: Performance: 1567.980 0.015 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -231730,6 +231881,12 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: +74: NVE simulation: will use the initial temperature of 68.810 K for +74: determining the Verlet buffer size +74: 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: @@ -231740,12 +231897,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: -74: NVE simulation: will use the initial temperature of 68.810 K for -74: determining the Verlet buffer size -74: 74: 74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -231762,9 +231913,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.5 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 1841.732 0.013 +74: Performance: 1751.164 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -231820,9 +231971,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.0 +74: Time: 0.001 0.001 97.6 74: (ns/day) (hour/ns) -74: Performance: 2074.973 0.012 +74: Performance: 1735.379 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -231846,16 +231997,6 @@ 74: determining the Verlet buffer size 74: 74: -74: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: -74: COM removal frequency is set to (5). -74: Other settings require a global communication frequency of 4. -74: Note that this will require additional global communication steps, -74: which will reduce performance when using multiple ranks. -74: Consider setting nstcomm to a multiple of 4. -74: -74: -74: There were 4 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -231865,6 +232006,16 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: +74: COM removal frequency is set to (5). +74: Other settings require a global communication frequency of 4. +74: Note that this will require additional global communication steps, +74: which will reduce performance when using multiple ranks. +74: Consider setting nstcomm to a multiple of 4. +74: +74: +74: There were 4 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -231879,9 +232030,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.9 +74: Time: 0.001 0.001 97.6 74: (ns/day) (hour/ns) -74: Performance: 1914.417 0.013 +74: Performance: 1919.188 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 74: @@ -231905,16 +232056,6 @@ 74: determining the Verlet buffer size 74: 74: -74: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: -74: COM removal frequency is set to (5). -74: Other settings require a global communication frequency of 4. -74: Note that this will require additional global communication steps, -74: which will reduce performance when using multiple ranks. -74: Consider setting nstcomm to a multiple of 4. -74: -74: -74: There were 4 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -231924,6 +232065,16 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: +74: COM removal frequency is set to (5). +74: Other settings require a global communication frequency of 4. +74: Note that this will require additional global communication steps, +74: which will reduce performance when using multiple ranks. +74: Consider setting nstcomm to a multiple of 4. +74: +74: +74: There were 4 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -231938,9 +232089,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.3 +74: Time: 0.001 0.001 97.6 74: (ns/day) (hour/ns) -74: Performance: 1996.304 0.012 +74: Performance: 1894.402 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 74: @@ -231957,6 +232108,12 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: +74: NVE simulation: will use the initial temperature of 68.810 K for +74: determining the Verlet buffer size +74: 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: @@ -231967,12 +232124,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: -74: NVE simulation: will use the initial temperature of 68.810 K for -74: determining the Verlet buffer size -74: 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 74: COM removal frequency is set to (5). @@ -231997,12 +232148,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.2 +74: Time: 0.001 0.001 97.5 74: (ns/day) (hour/ns) -74: Performance: 1925.787 0.012 +74: Performance: 1855.042 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (24 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (26 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -232025,26 +232176,26 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 74: NVE simulation: will use the initial temperature of 68.810 K for 74: determining the Verlet buffer size 74: -74: -74: There were 3 notes -74: -74: There was 1 warning -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -232055,13 +232206,14 @@ 74: 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. +74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.2 +74: Time: 0.001 0.001 97.9 74: (ns/day) (hour/ns) -74: Performance: 1436.371 0.017 +74: Performance: 1432.030 0.017 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -232080,9 +232232,14 @@ 74: ensures fast relaxation without oscillations, and for anisotropic scaling 74: you likely want to use the Parrinello-Rahman barostat. 74: -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: +74: NVE simulation: will use the initial temperature of 68.810 K for +74: determining the Verlet buffer size +74: 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: @@ -232093,12 +232250,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: -74: NVE simulation: will use the initial temperature of 68.810 K for -74: determining the Verlet buffer size -74: 74: 74: There were 3 notes 74: @@ -232117,9 +232268,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.1 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 1715.087 0.014 +74: Performance: 1860.083 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -232143,6 +232294,12 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: +74: NVE simulation: will use the initial temperature of 68.810 K for +74: determining the Verlet buffer size +74: 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: @@ -232153,12 +232310,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: -74: NVE simulation: will use the initial temperature of 68.810 K for -74: determining the Verlet buffer size -74: 74: 74: There were 3 notes 74: @@ -232177,9 +232328,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.0 +74: Time: 0.001 0.001 97.6 74: (ns/day) (hour/ns) -74: Performance: 1859.521 0.013 +74: Performance: 1881.672 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -232205,6 +232356,12 @@ 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: +74: NVE simulation: will use the initial temperature of 68.810 K for +74: determining the Verlet buffer size +74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -232214,12 +232371,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: -74: NVE simulation: will use the initial temperature of 68.810 K for -74: determining the Verlet buffer size -74: 74: 74: There were 3 notes 74: @@ -232238,11 +232389,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.1 +74: Time: 0.001 0.001 97.4 74: (ns/day) (hour/ns) -74: Performance: 1713.656 0.014 +74: Performance: 1847.254 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -232262,7 +232414,6 @@ 74: ensures fast relaxation without oscillations, and for anisotropic scaling 74: you likely want to use the Parrinello-Rahman barostat. 74: -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -232272,10 +232423,6 @@ 74: determining the Verlet buffer size 74: 74: -74: There were 3 notes -74: -74: There was 1 warning -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -232285,6 +232432,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -232299,9 +232450,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.5 +74: Time: 0.001 0.001 97.6 74: (ns/day) (hour/ns) -74: Performance: 1748.678 0.014 +74: Performance: 1686.910 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 74: @@ -232333,10 +232484,6 @@ 74: determining the Verlet buffer size 74: 74: -74: There were 3 notes -74: -74: There was 1 warning -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -232346,6 +232493,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI process @@ -232360,12 +232511,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.2 +74: Time: 0.001 0.001 97.5 74: (ns/day) (hour/ns) -74: Performance: 1796.615 0.013 +74: Performance: 1926.390 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (25 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (27 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -232382,8 +232533,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -232393,6 +232542,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -232408,9 +232559,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.9 +74: Time: 0.001 0.001 97.2 74: (ns/day) (hour/ns) -74: Performance: 1520.759 0.016 +74: Performance: 1759.164 0.014 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -232424,6 +232575,7 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -232433,8 +232585,6 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -232446,15 +232596,19 @@ 74: 74: Using 1 OpenMP thread 74: +74: This run will generate roughly 0 Mb of data 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.9 +74: Time: 0.001 0.001 96.9 74: (ns/day) (hour/ns) -74: Performance: 1837.338 0.013 +74: Performance: 1767.239 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -232467,21 +232621,8 @@ 74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (4) 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -74: COM removal frequency is set to (5). -74: Other settings require a global communication frequency of 2. -74: Note that this will require additional global communication steps, -74: which will reduce performance when using multiple ranks. -74: Consider setting nstcomm to a multiple of 2. -74: -74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -232491,6 +232632,16 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +74: COM removal frequency is set to (5). +74: Other settings require a global communication frequency of 2. +74: Note that this will require additional global communication steps, +74: which will reduce performance when using multiple ranks. +74: Consider setting nstcomm to a multiple of 2. +74: +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -232506,9 +232657,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.4 +74: Time: 0.001 0.001 96.6 74: (ns/day) (hour/ns) -74: Performance: 2004.749 0.012 +74: Performance: 2299.587 0.010 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -232527,16 +232678,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -74: COM removal frequency is set to (5). -74: Other settings require a global communication frequency of 2. -74: Note that this will require additional global communication steps, -74: which will reduce performance when using multiple ranks. -74: Consider setting nstcomm to a multiple of 2. -74: -74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -232546,6 +232687,16 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +74: COM removal frequency is set to (5). +74: Other settings require a global communication frequency of 2. +74: Note that this will require additional global communication steps, +74: which will reduce performance when using multiple ranks. +74: Consider setting nstcomm to a multiple of 2. +74: +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -232561,11 +232712,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 96.8 74: (ns/day) (hour/ns) -74: Performance: 1909.078 0.013 +74: Performance: 2099.010 0.011 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -232577,10 +232729,19 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 74: COM removal frequency is set to (5). @@ -232591,16 +232752,6 @@ 74: 74: 74: There were 3 notes -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -232616,9 +232767,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.001 96.9 74: (ns/day) (hour/ns) -74: Performance: 1913.822 0.013 +74: Performance: 1941.568 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 74: @@ -232671,9 +232822,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.8 +74: Time: 0.001 0.001 96.8 74: (ns/day) (hour/ns) -74: Performance: 1862.332 0.013 +74: Performance: 1945.860 0.012 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (25 ms) @@ -232701,10 +232852,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: -74: There was 1 warning -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -232714,6 +232861,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -232729,9 +232880,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.2 +74: Time: 0.001 0.001 96.9 74: (ns/day) (hour/ns) -74: Performance: 1200.194 0.020 +74: Performance: 1697.133 0.014 +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -232750,16 +232904,9 @@ 74: ensures fast relaxation without oscillations, and for anisotropic scaling 74: you likely want to use the Parrinello-Rahman barostat. 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes -74: -74: There was 1 warning 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 74: @@ -232768,6 +232915,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -232783,12 +232934,16 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 1683.222 0.014 +74: Performance: 1772.833 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -232806,24 +232961,12 @@ 74: ensures fast relaxation without oscillations, and for anisotropic scaling 74: you likely want to use the Parrinello-Rahman barostat. 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: There were 2 notes 74: 74: There was 1 warning -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -232836,15 +232979,26 @@ 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. 74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data +74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.3 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 1887.437 0.013 +74: Performance: 1575.197 0.015 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' +74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -232863,14 +233017,6 @@ 74: ensures fast relaxation without oscillations, and for anisotropic scaling 74: you likely want to use the Parrinello-Rahman barostat. 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes -74: -74: There was 1 warning 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -232881,6 +233027,11 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: +74: There were 2 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -232896,9 +233047,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.4 +74: Time: 0.001 0.001 96.7 74: (ns/day) (hour/ns) -74: Performance: 1770.794 0.014 +74: Performance: 1897.903 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 74: @@ -232923,11 +233074,6 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes -74: -74: There was 1 warning 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -232936,6 +233082,11 @@ 74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: +74: There were 2 notes +74: +74: There was 1 warning 74: 74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -232953,9 +233104,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 96.6 74: (ns/day) (hour/ns) -74: Performance: 1776.923 0.014 +74: Performance: 1864.586 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 74: @@ -232982,10 +233133,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: -74: There was 1 warning -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -232995,6 +233142,10 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes +74: +74: There was 1 warning 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -233006,16 +233157,16 @@ 74: 74: starting mdrun 'Argon' 74: 16 steps, 0.0 ps. +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (26 ms) 74: 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 97.0 74: (ns/day) (hour/ns) -74: Performance: 1744.716 0.014 +74: Performance: 1665.475 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (25 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -233030,10 +233181,8 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -233043,6 +233192,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -233058,9 +233209,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 97.1 74: (ns/day) (hour/ns) -74: Performance: 1424.415 0.017 +74: Performance: 1557.278 0.015 +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -233071,9 +233225,7 @@ 74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (1) 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -233084,7 +233236,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -233102,27 +233253,14 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.6 +74: Time: 0.001 0.001 96.5 74: (ns/day) (hour/ns) -74: Performance: 1753.656 0.014 +74: Performance: 1857.279 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -74: that with the Verlet scheme, nstlist has no effect on the accuracy of -74: your simulation. -74: -74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -74: Setting nstcalcenergy (100) equal to nstenergy (4) -74: -74: Generated 1 of the 1 non-bonded parameter combinations +74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -233132,7 +233270,20 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +74: that with the Verlet scheme, nstlist has no effect on the accuracy of +74: your simulation. +74: +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +74: Setting nstcalcenergy (100) equal to nstenergy (4) +74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -233148,12 +233299,15 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.9 +74: Time: 0.001 0.001 96.8 74: (ns/day) (hour/ns) -74: Performance: 1912.040 0.013 +74: Performance: 1832.419 0.013 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' +74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -233164,9 +233318,7 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -233177,7 +233329,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -233195,9 +233346,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.5 +74: Time: 0.001 0.001 96.7 74: (ns/day) (hour/ns) -74: Performance: 1783.095 0.013 +74: Performance: 1694.333 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 74: @@ -233214,6 +233365,7 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -233224,7 +233376,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -233242,22 +233393,11 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 95.7 +74: Time: 0.001 0.001 96.2 74: (ns/day) (hour/ns) -74: Performance: 1803.981 0.013 +74: Performance: 1691.077 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -74: that with the Verlet scheme, nstlist has no effect on the accuracy of -74: your simulation. -74: -74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider -74: setting nstcomm equal to nstcalcenergy for less overhead -74: 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' @@ -233271,6 +233411,17 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +74: that with the Verlet scheme, nstlist has no effect on the accuracy of +74: your simulation. +74: +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider +74: setting nstcomm equal to nstcalcenergy for less overhead +74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes @@ -233289,12 +233440,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.5 +74: Time: 0.001 0.001 96.7 74: (ns/day) (hour/ns) -74: Performance: 1846.701 0.013 +74: Performance: 1631.081 0.015 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (25 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (26 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -233306,12 +233457,10 @@ 74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (1) 74: +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -233322,6 +233471,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -233337,9 +233488,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.7 +74: Time: 0.001 0.001 97.8 74: (ns/day) (hour/ns) -74: Performance: 1136.641 0.021 +74: Performance: 1204.417 0.020 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -233381,9 +233532,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 97.3 74: (ns/day) (hour/ns) -74: Performance: 1411.362 0.017 +74: Performance: 1225.257 0.020 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -233401,16 +233552,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -74: COM removal frequency is set to (5). -74: Other settings require a global communication frequency of 2. -74: Note that this will require additional global communication steps, -74: which will reduce performance when using multiple ranks. -74: Consider setting nstcomm to a multiple of 2. -74: -74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -233420,6 +233561,16 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +74: COM removal frequency is set to (5). +74: Other settings require a global communication frequency of 2. +74: Note that this will require additional global communication steps, +74: which will reduce performance when using multiple ranks. +74: Consider setting nstcomm to a multiple of 2. +74: +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -233435,9 +233586,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.4 +74: Time: 0.001 0.001 96.8 74: (ns/day) (hour/ns) -74: Performance: 1629.787 0.015 +74: Performance: 1465.761 0.016 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -233454,6 +233605,16 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -233465,16 +233626,6 @@ 74: 74: 74: There were 3 notes -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -233490,9 +233641,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.1 +74: Time: 0.001 0.001 96.9 74: (ns/day) (hour/ns) -74: Performance: 1484.123 0.016 +74: Performance: 1612.299 0.015 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 74: @@ -233509,6 +233660,16 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -233520,16 +233681,6 @@ 74: 74: 74: There were 3 notes -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -233545,9 +233696,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.3 +74: Time: 0.001 0.001 97.2 74: (ns/day) (hour/ns) -74: Performance: 1496.016 0.016 +74: Performance: 1586.555 0.015 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 74: @@ -233564,16 +233715,6 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -233585,6 +233726,16 @@ 74: 74: 74: There were 3 notes +74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -233600,12 +233751,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.2 +74: Time: 0.001 0.001 97.3 74: (ns/day) (hour/ns) -74: Performance: 1479.134 0.016 +74: Performance: 1500.754 0.016 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (26 ms) +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (27 ms) 74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -233628,8 +233779,6 @@ 74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -233639,6 +233788,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -233654,9 +233805,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.5 +74: Time: 0.002 0.002 97.3 74: (ns/day) (hour/ns) -74: Performance: 1017.439 0.024 +74: Performance: 930.041 0.026 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -233678,8 +233829,6 @@ 74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 3 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -233689,6 +233838,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 3 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -233704,9 +233855,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.9 +74: Time: 0.001 0.001 97.3 74: (ns/day) (hour/ns) -74: Performance: 1144.666 0.021 +74: Performance: 1178.835 0.020 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -233730,16 +233881,6 @@ 74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: -74: COM removal frequency is set to (5). -74: Other settings require a global communication frequency of 2. -74: Note that this will require additional global communication steps, -74: which will reduce performance when using multiple ranks. -74: Consider setting nstcomm to a multiple of 2. -74: -74: -74: There were 4 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -233749,6 +233890,16 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: +74: COM removal frequency is set to (5). +74: Other settings require a global communication frequency of 2. +74: Note that this will require additional global communication steps, +74: which will reduce performance when using multiple ranks. +74: Consider setting nstcomm to a multiple of 2. +74: +74: +74: There were 4 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -233764,12 +233915,19 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 97.0 +74: Time: 0.001 0.001 97.5 74: (ns/day) (hour/ns) -74: Performance: 1020.980 0.024 +74: Performance: 1164.133 0.021 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' +74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 74: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -233780,9 +233938,6 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 74: for current Trotter decomposition methods with vv, nsttcouple and @@ -233791,6 +233946,12 @@ 74: 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 74: COM removal frequency is set to (5). 74: Other settings require a global communication frequency of 2. @@ -233800,16 +233961,6 @@ 74: 74: 74: There were 4 notes -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -233825,9 +233976,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.8 +74: Time: 0.001 0.002 87.2 74: (ns/day) (hour/ns) -74: Performance: 1117.669 0.021 +74: Performance: 960.043 0.025 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 74: @@ -233886,9 +234037,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.4 +74: Time: 0.001 0.001 97.5 74: (ns/day) (hour/ns) -74: Performance: 1138.321 0.021 +74: Performance: 1049.505 0.023 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 74: @@ -233906,6 +234057,16 @@ 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: +74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 74: for current Trotter decomposition methods with vv, nsttcouple and 74: nstpcouple must be equal. Both have been reset to @@ -233922,16 +234083,6 @@ 74: 74: 74: There were 4 notes -74: -74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -233947,13 +234098,13 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.5 +74: Time: 0.001 0.001 97.4 74: (ns/day) (hour/ns) -74: Performance: 1162.815 0.021 +74: Performance: 1097.167 0.022 +74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (30 ms) +74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (28 ms) -74: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -233964,12 +234115,12 @@ 74: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 74: Setting nstcalcenergy (100) equal to nstenergy (1) 74: -74: Generated 1 of the 1 non-bonded parameter combinations -74: -74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: There were 2 notes +74: Generated 1 of the 1 non-bonded parameter combinations +74: +74: Excluding 1 bonded neighbours molecule type 'Argon' 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -233995,9 +234146,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.7 +74: Time: 0.001 0.001 97.4 74: (ns/day) (hour/ns) -74: Performance: 1270.226 0.019 +74: Performance: 1347.167 0.018 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 74: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -234011,9 +234162,6 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -234024,6 +234172,9 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -234039,9 +234190,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.3 +74: Time: 0.001 0.001 97.3 74: (ns/day) (hour/ns) -74: Performance: 1381.919 0.017 +74: Performance: 1434.698 0.017 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -234057,6 +234208,9 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 +74: +74: There were 2 notes 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -234067,9 +234221,6 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: -74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -234085,9 +234236,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.0 +74: Time: 0.001 0.001 97.1 74: (ns/day) (hour/ns) -74: Performance: 1490.226 0.016 +74: Performance: 1681.385 0.014 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -234106,8 +234257,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -234117,6 +234266,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -234132,9 +234283,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.2 +74: Time: 0.001 0.001 97.2 74: (ns/day) (hour/ns) -74: Performance: 1474.885 0.016 +74: Performance: 1524.522 0.016 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 74: @@ -234151,6 +234302,7 @@ 74: Generated 1 of the 1 non-bonded parameter combinations 74: 74: Excluding 1 bonded neighbours molecule type 'Argon' +74: Number of degrees of freedom in T-Coupling group System is 33.00 74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: @@ -234160,10 +234312,9 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: This run will generate roughly 0 Mb of data -74: Number of degrees of freedom in T-Coupling group System is 33.00 -74: 74: There were 2 notes +74: +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -234179,9 +234330,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 94.6 +74: Time: 0.001 0.001 97.1 74: (ns/day) (hour/ns) -74: Performance: 1440.064 0.017 +74: Performance: 1341.301 0.018 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 74: @@ -234200,8 +234351,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: There were 2 notes -74: 74: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -234211,6 +234360,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 notes 74: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 74: @@ -234226,18 +234377,18 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 96.4 +74: Time: 0.001 0.001 97.2 74: (ns/day) (hour/ns) -74: Performance: 1449.893 0.017 +74: Performance: 1475.238 0.016 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 74: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (26 ms) -74: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (572 ms total) +74: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (579 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 22 tests from 1 test suite ran. (588 ms total) +74: [==========] 22 tests from 1 test suite ran. (590 ms total) 74: [ PASSED ] 22 tests. -74/81 Test #74: MdrunMpiCoordinationCouplingTestsOneRank ....... Passed 0.77 sec +74/81 Test #74: MdrunMpiCoordinationCouplingTestsOneRank ....... Passed 0.75 sec test 75 Start 75: MdrunMpiCoordinationCouplingTestsTwoRanks @@ -234261,10 +234412,6 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -234272,6 +234419,10 @@ 75: determining the Verlet buffer size 75: 75: +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: 75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -234294,20 +234445,19 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 5.6%. -75: The balanceable part of the MD step is 58%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 3.3%. -75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +75: DLB was off during the run due to low measured imbalance. +75: Average load imbalance: 1.7%. +75: The balanceable part of the MD step is 48%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.8%. 75: 75: -75: NOTE: 37 % of the run time was spent communicating energies, +75: NOTE: 38 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.005 0.002 195.6 +75: Time: 0.004 0.002 189.9 75: (ns/day) (hour/ns) -75: Performance: 595.140 0.040 +75: Performance: 712.537 0.034 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -234328,8 +234478,6 @@ 75: determining the Verlet buffer size 75: 75: -75: There were 3 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -234339,6 +234487,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -234349,30 +234499,29 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 75: Writing final coordinates. 75: 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 6.0%. -75: The balanceable part of the MD step is 58%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 3.5%. -75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +75: DLB was off during the run due to low measured imbalance. +75: Average load imbalance: 1.9%. +75: The balanceable part of the MD step is 59%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.1%. 75: 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 32 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.1 +75: Time: 0.002 0.001 190.3 75: (ns/day) (hour/ns) -75: Performance: 1301.076 0.018 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +75: Performance: 1471.538 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -75: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -234385,6 +234534,12 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +75: NVE simulation: will use the initial temperature of 68.810 K for +75: determining the Verlet buffer size +75: 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: @@ -234395,12 +234550,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -75: NVE simulation: will use the initial temperature of 68.810 K for -75: determining the Verlet buffer size -75: 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 75: COM removal frequency is set to (5). @@ -234423,37 +234572,31 @@ 75: 16 steps, 0.0 ps. 75: 75: Writing final coordinates. -75: +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 14.4%. -75: The balanceable part of the MD step is 50%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 7.2%. -75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +75: DLB was off during the run due to low measured imbalance. +75: Average load imbalance: 3.3%. +75: The balanceable part of the MD step is 47%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.6%. 75: -75: NOTE: 7.2 % of the available CPU time was lost due to load imbalance -75: in the domain decomposition. -75: You can consider manually changing the decomposition (option -dd); -75: e.g. by using fewer domains along the box dimension in which there is -75: considerable inhomogeneity in the simulated system. 75: 75: NOTE: 11 % of the run time was spent in domain decomposition, 75: 4 % of the run time was spent in pair search, 75: you might want to increase nstlist (this has no effect on accuracy) 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.2 +75: Time: 0.001 0.001 189.1 75: (ns/day) (hour/ns) -75: Performance: 1417.532 0.017 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +75: Performance: 2074.623 0.012 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -75: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -234508,27 +234651,22 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 17.1%. -75: The balanceable part of the MD step is 23%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 3.9%. -75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -75: +75: DLB was off during the run due to low measured imbalance. +75: Average load imbalance: 3.6%. +75: The balanceable part of the MD step is 48%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.7%. 75: -75: NOTE: 38 % of the run time was spent in domain decomposition, -75: 3 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) 75: -75: NOTE: 19 % of the run time was spent communicating energies, +75: NOTE: 33 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 193.3 +75: Time: 0.001 0.001 189.6 75: (ns/day) (hour/ns) -75: Performance: 977.019 0.025 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +75: Performance: 1870.815 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -234551,16 +234689,6 @@ 75: determining the Verlet buffer size 75: 75: -75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -75: COM removal frequency is set to (5). -75: Other settings require a global communication frequency of 4. -75: Note that this will require additional global communication steps, -75: which will reduce performance when using multiple ranks. -75: Consider setting nstcomm to a multiple of 4. -75: -75: -75: There were 4 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -234570,6 +234698,16 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +75: COM removal frequency is set to (5). +75: Other settings require a global communication frequency of 4. +75: Note that this will require additional global communication steps, +75: which will reduce performance when using multiple ranks. +75: Consider setting nstcomm to a multiple of 4. +75: +75: +75: There were 4 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -234585,28 +234723,22 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 14.9%. -75: The balanceable part of the MD step is 46%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 6.9%. -75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +75: DLB was off during the run due to low measured imbalance. +75: Average load imbalance: 3.5%. +75: The balanceable part of the MD step is 45%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.6%. 75: -75: NOTE: 6.9 % of the available CPU time was lost due to load imbalance -75: in the domain decomposition. -75: You can consider manually changing the decomposition (option -dd); -75: e.g. by using fewer domains along the box dimension in which there is -75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 37 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.0 +75: Time: 0.002 0.001 192.0 75: (ns/day) (hour/ns) -75: Performance: 1487.527 0.016 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +75: Performance: 1457.439 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -234622,6 +234754,12 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +75: NVE simulation: will use the initial temperature of 68.810 K for +75: determining the Verlet buffer size +75: 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: @@ -234632,12 +234770,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -75: NVE simulation: will use the initial temperature of 68.810 K for -75: determining the Verlet buffer size -75: 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 75: COM removal frequency is set to (5). @@ -234663,30 +234795,28 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 14.3%. -75: The balanceable part of the MD step is 46%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 6.6%. -75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +75: DLB was off during the run due to low measured imbalance. +75: Average load imbalance: 1.3%. +75: The balanceable part of the MD step is 53%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.7%. 75: -75: NOTE: 6.6 % of the available CPU time was lost due to load imbalance -75: in the domain decomposition. -75: You can consider manually changing the decomposition (option -dd); -75: e.g. by using fewer domains along the box dimension in which there is -75: considerable inhomogeneity in the simulated system. 75: -75: NOTE: 36 % of the run time was spent communicating energies, +75: NOTE: 12 % of the run time was spent in domain decomposition, +75: 3 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) +75: +75: NOTE: 32 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 151.0 +75: Time: 0.002 0.001 190.3 75: (ns/day) (hour/ns) -75: Performance: 1083.944 0.022 +75: Performance: 1623.987 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (38 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (35 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -234716,10 +234846,6 @@ 75: determining the Verlet buffer size 75: 75: -75: There were 3 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -234729,6 +234855,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -234745,18 +234875,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 3.2%. -75: The balanceable part of the MD step is 55%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.8%. +75: Average load imbalance: 3.5%. +75: The balanceable part of the MD step is 57%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 2.0%. 75: 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.6 +75: Time: 0.002 0.001 191.3 75: (ns/day) (hour/ns) -75: Performance: 1280.522 0.019 +75: Performance: 1292.342 0.019 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -234778,6 +234908,12 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +75: NVE simulation: will use the initial temperature of 68.810 K for +75: determining the Verlet buffer size +75: 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: @@ -234788,12 +234924,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -75: NVE simulation: will use the initial temperature of 68.810 K for -75: determining the Verlet buffer size -75: 75: 75: There were 3 notes 75: @@ -234813,29 +234943,24 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 4.1%. -75: The balanceable part of the MD step is 54%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.2%. -75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -75: +75: DLB was off during the run due to low measured imbalance. +75: Average load imbalance: 2.1%. +75: The balanceable part of the MD step is 59%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.2%. 75: -75: NOTE: 10 % of the run time was spent in domain decomposition, -75: 3 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 31 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.3 +75: Time: 0.002 0.001 190.5 75: (ns/day) (hour/ns) -75: Performance: 1552.569 0.015 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +75: Performance: 1533.821 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -234853,9 +234978,6 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -234866,6 +234988,10 @@ 75: There were 3 notes 75: 75: There was 1 warning +75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +75: Can not increase nstlist because an NVE enseGenerated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: @@ -234876,8 +235002,7 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -75: Can not increase nstlist because an NVE ensemble is used +75: mble is used 75: Using 2 MPI processes 75: 75: Non-default thread affinity set, disabling internal thread affinity @@ -234892,24 +235017,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 6.1%. -75: The balanceable part of the MD step is 53%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 3.3%. +75: Average load imbalance: 9.9%. +75: The balanceable part of the MD step is 49%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 4.8%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.5 +75: Time: 0.002 0.001 189.3 75: (ns/day) (hour/ns) -75: Performance: 1684.834 0.014 +75: Performance: 1585.738 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -234933,6 +235058,12 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +75: NVE simulation: will use the initial temperature of 68.810 K for +75: determining the Verlet buffer size +75: 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 75: @@ -234941,16 +235072,12 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -75: NVE simulation: will use the initial temperature of 68.810 K for -75: determining the Verlet buffer size -75: 75: 75: There were 3 notes 75: 75: There was 1 warning +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -234967,22 +235094,21 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 5.7%. -75: The balanceable part of the MD step is 35%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.0%. +75: Average load imbalance: 1.5%. +75: The balanceable part of the MD step is 50%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.8%. 75: 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 35 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.5 +75: Time: 0.002 0.001 189.1 75: (ns/day) (hour/ns) -75: Performance: 1323.294 0.018 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +75: Performance: 1598.908 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -235002,7 +235128,6 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -235012,10 +235137,6 @@ 75: determining the Verlet buffer size 75: 75: -75: There were 3 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -235025,6 +235146,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -235041,23 +235166,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 5.3%. +75: Average load imbalance: 5.1%. 75: The balanceable part of the MD step is 52%, load imbalance is computed from this. 75: Part of the total run time spent waiting due to load imbalance: 2.7%. 75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 34 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.7 +75: Time: 0.002 0.001 189.6 75: (ns/day) (hour/ns) -75: Performance: 1645.018 0.015 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +75: Performance: 1633.243 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -235077,7 +235203,6 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -235087,10 +235212,6 @@ 75: determining the Verlet buffer size 75: 75: -75: There were 3 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -235100,6 +235221,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -235110,30 +235235,29 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (31 ms) +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 75: 75: Writing final coordinates. 75: 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 4.0%. -75: The balanceable part of the MD step is 52%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.0%. -75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +75: DLB was off during the run due to low measured imbalance. +75: Average load imbalance: 3.4%. +75: The balanceable part of the MD step is 50%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.7%. 75: 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 37 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.7 +75: Time: 0.002 0.001 191.9 75: (ns/day) (hour/ns) -75: Performance: 1644.799 0.015 +75: Performance: 1334.328 0.018 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (29 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -235149,6 +235273,12 @@ 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +75: NVE simulation: will use the initial temperature of 68.810 K for +75: determining the Verlet buffer size +75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -235158,12 +235288,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -75: NVE simulation: will use the initial temperature of 68.810 K for -75: determining the Verlet buffer size -75: 75: 75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -235182,18 +235306,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.7%. -75: The balanceable part of the MD step is 51%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.9%. +75: Average load imbalance: 2.1%. +75: The balanceable part of the MD step is 59%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.2%. 75: 75: -75: NOTE: 24 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.6 +75: Time: 0.002 0.001 191.3 75: (ns/day) (hour/ns) -75: Performance: 1208.433 0.020 +75: Performance: 1235.950 0.019 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -235208,6 +235332,12 @@ 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +75: NVE simulation: will use the initial temperature of 68.810 K for +75: determining the Verlet buffer size +75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -235217,12 +235347,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -75: NVE simulation: will use the initial temperature of 68.810 K for -75: determining the Verlet buffer size -75: 75: 75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -235241,23 +235365,36 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.3%. +75: Average load imbalance: 3.3%. 75: The balanceable part of the MD step is 58%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.3%. +75: Part of the total run time spent waiting due to load imbalance: 1.9%. 75: 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.8 +75: Time: 0.002 0.001 189.5 75: (ns/day) (hour/ns) -75: Performance: 1476.299 0.016 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +75: Performance: 1485.196 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' +75: +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data +75: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -235267,9 +235404,6 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 75: Setting nstcalcenergy (100) equal to nstenergy (4) 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -235278,16 +235412,6 @@ 75: 75: 75: There were 3 notes -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -235298,29 +235422,28 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: +75: Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: Writing final coordinates. 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 3.2%. -75: The balanceable part of the MD step is 53%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.7%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 7.4%. +75: The balanceable part of the MD step is 49%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 3.6%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.1 +75: Time: 0.002 0.001 189.5 75: (ns/day) (hour/ns) -75: Performance: 1755.905 0.014 +75: Performance: 1565.191 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -235331,18 +235454,18 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 75: NVE simulation: will use the initial temperature of 68.810 K for 75: determining the Verlet buffer size 75: -75: -75: There were 3 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -235352,6 +235475,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -235367,24 +235494,22 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 5.2%. +75: DLB was off during the run due to low measured imbalance. +75: Average load imbalance: 3.4%. 75: The balanceable part of the MD step is 51%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.7%. -75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +75: Part of the total run time spent waiting due to load imbalance: 1.7%. 75: 75: -75: NOTE: 34 % of the run time was spent communicating energies, +75: NOTE: 35 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.3 +75: Time: 0.002 0.001 190.3 75: (ns/day) (hour/ns) -75: Performance: 1625.701 0.015 +75: Performance: 1589.626 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -235396,10 +235521,15 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +75: NVE simulation: will use the initial temperature of 68.810 K for +75: determining the Verlet buffer size +75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -235409,12 +235539,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -75: NVE simulation: will use the initial temperature of 68.810 K for -75: determining the Verlet buffer size -75: 75: 75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -235432,23 +235556,25 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 3.1%. -75: The balanceable part of the MD step is 51%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.6%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 5.4%. +75: The balanceable part of the MD step is 49%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 2.7%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: -75: NOTE: 35 % of the run time was spent communicating energies, +75: NOTE: 34 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.6 +75: Time: 0.002 0.001 189.0 75: (ns/day) (hour/ns) -75: Performance: 1677.265 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +75: Performance: 1624.843 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -235460,9 +235586,14 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +75: NVE simulation: will use the initial temperature of 68.810 K for +75: determining the Verlet buffer size +75: 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: @@ -235473,12 +235604,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -75: NVE simulation: will use the initial temperature of 68.810 K for -75: determining the Verlet buffer size -75: +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 75: 75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -235496,24 +235623,23 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.8%. -75: The balanceable part of the MD step is 50%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.4%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 5.6%. +75: The balanceable part of the MD step is 53%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 3.0%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: 75: NOTE: 35 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.5 +75: Time: 0.002 0.001 188.9 75: (ns/day) (hour/ns) -75: Performance: 1597.457 0.015 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +75: Performance: 1594.357 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (29 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (32 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -235528,6 +235654,7 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -235538,7 +235665,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -235555,13 +235681,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.7 +75: Time: 0.002 0.001 190.9 75: (ns/day) (hour/ns) -75: Performance: 1290.447 0.019 +75: Performance: 1624.201 0.015 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -235577,8 +235703,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -235588,6 +235712,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -235599,21 +235725,22 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: +75: Generated 1 of the 1 non-bonded parameter combinations +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 34 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.9 +75: Time: 0.002 0.001 189.5 75: (ns/day) (hour/ns) -75: Performance: 1737.091 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +75: Performance: 1557.278 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -235623,21 +235750,10 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 75: Setting nstcalcenergy (100) equal to nstenergy (4) 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -75: COM removal frequency is set to (5). -75: Other settings require a global communication frequency of 2. -75: Note that this will require additional global communication steps, -75: which will reduce performance when using multiple ranks. -75: Consider setting nstcomm to a multiple of 2. -75: -75: -75: There were 3 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -235647,6 +235763,18 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +75: COM removal frequency is set to (5). +75: Other settings require a global communication frequency of 2. +75: Note that this will require additional global communication steps, +75: which will reduce performance when using multiple ranks. +75: Consider setting nstcomm to a multiple of 2. +75: +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -235661,18 +235789,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 31 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.9 +75: Time: 0.001 0.001 187.6 75: (ns/day) (hour/ns) -75: Performance: 2065.580 0.012 +75: Performance: 1991.142 0.012 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -235687,6 +235813,7 @@ 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -235696,7 +235823,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 75: COM removal frequency is set to (5). @@ -235721,16 +235847,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % of the run time was spent communicating energies, +75: NOTE: 35 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.3 +75: Time: 0.002 0.001 186.9 75: (ns/day) (hour/ns) -75: Performance: 1928.500 0.012 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +75: Performance: 1825.902 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -235748,14 +235874,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -75: COM removal frequency is set to (5). -75: Other settings require a global communication frequency of 2. -75: Note that this will require additional global communication steps, -75: which will reduce performance when using multiple ranks. -75: Consider setting nstcomm to a multiple of 2. -75: -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -235765,6 +235883,15 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +75: COM removal frequency is set to (5). +75: Other settings require a global communication frequency of 2. +75: Note that this will require additional global communication steps, +75: which will reduce performance when using multiple ranks. +75: Consider setting nstcomm to a multiple of 2. +75: 75: 75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -235781,17 +235908,15 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % of the run time was spent communicating energies, +75: NOTE: 40 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.1 +75: Time: 0.002 0.001 187.9 75: (ns/day) (hour/ns) -75: Performance: 1954.193 0.012 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +75: Performance: 1603.904 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -235803,21 +235928,12 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -75: COM removal frequency is set to (5). -75: Other settings require a global communication frequency of 2. -75: Note that this will require additional global communication steps, -75: which will reduce performance when using multiple ranks. -75: Consider setting nstcomm to a multiple of 2. -75: -75: -75: There were 3 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -235827,6 +235943,18 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +75: COM removal frequency is set to (5). +75: Other settings require a global communication frequency of 2. +75: Note that this will require additional global communication steps, +75: which will reduce performance when using multiple ranks. +75: Consider setting nstcomm to a multiple of 2. +75: +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -235841,18 +235969,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % of the run time was spent communicating energies, +75: NOTE: 36 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.4 +75: Time: 0.001 0.001 186.6 75: (ns/day) (hour/ns) -75: Performance: 1992.430 0.012 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +75: Performance: 1830.786 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (27 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (32 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -235876,6 +236002,7 @@ 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -235885,7 +236012,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: @@ -235901,16 +236027,17 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.1 +75: Time: 0.002 0.001 190.0 75: (ns/day) (hour/ns) -75: Performance: 1374.979 0.017 +75: Performance: 1345.402 0.018 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -235929,15 +236056,10 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -235947,6 +236069,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -235958,21 +236084,22 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: +75: Generated 1 of the 1 non-bonded parameter combinations +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 31 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.9 +75: Time: 0.002 0.001 187.4 75: (ns/day) (hour/ns) -75: Performance: 1773.343 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +75: Performance: 1629.571 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -235990,15 +236117,10 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236008,6 +236130,12 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: There were 2 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -236026,14 +236154,12 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.0 +75: Time: 0.001 0.001 186.7 75: (ns/day) (hour/ns) -75: Performance: 1883.110 0.013 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +75: Performance: 1877.657 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -236056,6 +236182,7 @@ 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236065,7 +236192,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: @@ -236088,13 +236214,14 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.4 +75: Time: 0.002 0.001 186.8 75: (ns/day) (hour/ns) -75: Performance: 1881.672 0.013 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +75: Performance: 1662.330 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -236114,15 +236241,10 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236132,6 +236254,13 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: Generated 1 of the 1 non-bonded parameter combinations +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +75: +75: There were 2 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -236146,17 +236275,15 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 35 % of the run time was spent communicating energies, +75: NOTE: 37 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.7 +75: Time: 0.002 0.001 188.2 75: (ns/day) (hour/ns) -75: Performance: 1843.937 0.013 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +75: Performance: 1736.601 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -236176,15 +236303,10 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 2 notes -75: -75: There was 1 warning 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236194,6 +236316,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -236208,18 +236334,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 37 % of the run time was spent communicating energies, +75: NOTE: 36 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.2 +75: Time: 0.002 0.001 186.9 75: (ns/day) (hour/ns) -75: Performance: 1769.523 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +75: Performance: 1759.918 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (28 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (33 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -236235,6 +236361,7 @@ 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236244,7 +236371,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -236261,13 +236387,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 29 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.2 +75: Time: 0.002 0.001 189.9 75: (ns/day) (hour/ns) -75: Performance: 1404.124 0.017 +75: Performance: 1535.159 0.016 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -236281,10 +236407,8 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 2 notes 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236294,6 +236418,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -236312,14 +236440,13 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.6 +75: Time: 0.002 0.001 187.4 75: (ns/day) (hour/ns) -75: Performance: 1681.385 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +75: Performance: 1643.263 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -236329,13 +236456,10 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 75: Setting nstcalcenergy (100) equal to nstenergy (4) 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236345,8 +236469,12 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: 75: Using 2 MPI processes 75: @@ -236359,18 +236487,29 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % of the run time was spent communicating energies, +75: NOTE: 33 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.0 +75: Time: 0.002 0.001 186.2 75: (ns/day) (hour/ns) -75: Performance: 1910.558 0.013 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +75: Performance: 1784.645 0.013 +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +75: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' +75: +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -236381,23 +236520,11 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data -75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +75: Last energy frame read 4 time 0.016 Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +75: Generated 1 of the 1 non-bonded parameter combinations 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: 75: Using 2 MPI processes @@ -236411,17 +236538,15 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % of the run time was spent communicating energies, +75: NOTE: 37 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.3 +75: Time: 0.002 0.001 186.0 75: (ns/day) (hour/ns) -75: Performance: 1848.918 0.013 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +75: Performance: 1717.478 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -236433,13 +236558,12 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236449,6 +236573,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -236463,17 +236589,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 37 % of the run time was spent communicating energies, +75: NOTE: 36 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.6 +75: Time: 0.001 0.001 185.2 75: (ns/day) (hour/ns) -75: Performance: 1746.448 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +75: Performance: 1826.443 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -236485,9 +236612,9 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -236498,7 +236625,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -236512,21 +236638,21 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 75: 75: Writing final coordinates. 75: -75: NOTE: 37 % of the run time was spent communicating energies, +75: NOTE: 36 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.8 +75: Time: 0.001 0.001 186.5 75: (ns/day) (hour/ns) -75: Performance: 1818.357 0.013 +75: Performance: 1936.685 0.012 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (29 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (32 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -236543,8 +236669,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236554,6 +236678,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -236568,13 +236694,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.4 +75: Time: 0.002 0.001 190.6 75: (ns/day) (hour/ns) -75: Performance: 1455.373 0.016 +75: Performance: 1603.277 0.015 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -236597,10 +236723,10 @@ 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: +75: This run will generate roughly 0 Mb of data 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes -75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -236619,14 +236745,15 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 184.5 +75: Time: 0.002 0.001 189.7 75: (ns/day) (hour/ns) -75: Performance: 1695.965 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +75: Performance: 1774.109 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -236636,13 +236763,10 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 75: Setting nstcalcenergy (100) equal to nstenergy (4) 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236652,6 +236776,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -236670,14 +236798,12 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.1 +75: Time: 0.002 0.001 187.1 75: (ns/day) (hour/ns) -75: Performance: 1928.500 0.012 +75: Performance: 1816.481 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -236691,10 +236817,8 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 2 notes 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236704,6 +236828,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -236718,13 +236844,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 37 % of the run time was spent communicating energies, +75: NOTE: 36 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.5 +75: Time: 0.001 0.001 187.9 75: (ns/day) (hour/ns) -75: Performance: 1775.899 0.014 +75: Performance: 2034.542 0.012 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file @@ -236745,8 +236871,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236756,6 +236880,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -236767,19 +236893,19 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % of the run time was spent communicating energies, +75: NOTE: 37 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.3 +75: Time: 0.002 0.001 188.2 75: (ns/day) (hour/ns) -75: Performance: 1841.732 0.013 +75: Performance: 1819.969 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -236797,8 +236923,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236808,6 +236932,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -236822,18 +236948,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 37 % of the run time was spent communicating energies, +75: NOTE: 38 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.7 +75: Time: 0.002 0.001 186.9 75: (ns/day) (hour/ns) -75: Performance: 1817.284 0.013 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +75: Performance: 1815.143 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (28 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (31 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -236853,6 +236979,7 @@ 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236862,7 +236989,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -236879,13 +237005,14 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.6 +75: Time: 0.002 0.001 191.2 75: (ns/day) (hour/ns) -75: Performance: 1492.392 0.016 +75: Performance: 1494.927 0.016 +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -236900,13 +237027,10 @@ 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 75: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 3 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -236916,8 +237040,13 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 +75: Generated 1 of the 1 non-bonded parameter combinations +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: 75: Using 2 MPI processes 75: @@ -236930,18 +237059,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % of the run time was spent communicating energies, +75: NOTE: 31 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.6 +75: Time: 0.001 0.001 189.0 75: (ns/day) (hour/ns) -75: Performance: 1479.312 0.016 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +75: Performance: 1991.464 0.012 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -75: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -236955,9 +237082,9 @@ 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 75: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -236968,7 +237095,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 75: COM removal frequency is set to (5). @@ -236990,21 +237116,21 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 33 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.0 +75: Time: 0.001 0.001 187.4 75: (ns/day) (hour/ns) -75: Performance: 2066.273 0.012 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +75: Performance: 1914.714 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -237023,6 +237149,7 @@ 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -237032,7 +237159,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 75: COM removal frequency is set to (5). @@ -237057,16 +237183,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % of the run time was spent communicating energies, +75: NOTE: 37 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.1 +75: Time: 0.002 0.001 187.6 75: (ns/day) (hour/ns) -75: Performance: 1881.959 0.013 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +75: Performance: 1774.109 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -237088,16 +237214,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -75: COM removal frequency is set to (5). -75: Other settings require a global communication frequency of 2. -75: Note that this will require additional global communication steps, -75: which will reduce performance when using multiple ranks. -75: Consider setting nstcomm to a multiple of 2. -75: -75: -75: There were 4 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -237107,6 +237223,16 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +75: COM removal frequency is set to (5). +75: Other settings require a global communication frequency of 2. +75: Note that this will require additional global communication steps, +75: which will reduce performance when using multiple ranks. +75: Consider setting nstcomm to a multiple of 2. +75: +75: +75: There were 4 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -237121,16 +237247,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % of the run time was spent communicating energies, +75: NOTE: 37 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.3 +75: Time: 0.002 0.001 188.1 75: (ns/day) (hour/ns) -75: Performance: 1996.627 0.012 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +75: Performance: 1712.703 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -237150,7 +237276,17 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: 75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 75: COM removal frequency is set to (5). @@ -237161,16 +237297,6 @@ 75: 75: 75: There were 4 notes -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -237185,18 +237311,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % of the run time was spent communicating energies, +75: NOTE: 35 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.9 +75: Time: 0.001 0.001 186.6 75: (ns/day) (hour/ns) -75: Performance: 1844.489 0.013 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +75: Performance: 1848.918 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (28 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (31 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -237225,10 +237351,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 3 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -237238,6 +237360,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -237252,13 +237378,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.1 +75: Time: 0.002 0.001 189.9 75: (ns/day) (hour/ns) -75: Performance: 1354.423 0.018 +75: Performance: 1383.315 0.017 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -237284,12 +237410,8 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 3 notes -75: -75: There was 1 warning 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -237299,6 +237421,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -237313,18 +237439,21 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.4 +75: Time: 0.002 0.001 189.9 75: (ns/day) (hour/ns) -75: Performance: 1681.614 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +75: Performance: 1726.382 0.014 +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -237346,15 +237475,8 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 3 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -237364,6 +237486,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -237375,21 +237501,21 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 75: Writing final coordinates. 75: 75: NOTE: 34 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.9 +75: Time: 0.001 0.001 186.6 75: (ns/day) (hour/ns) -75: Performance: 1903.180 0.013 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +75: Performance: 2040.269 0.012 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -237415,12 +237541,8 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 3 notes -75: -75: There was 1 warning 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -237430,6 +237552,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -237441,6 +237567,8 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 75: 75: Writing final coordinates. 75: @@ -237448,13 +237576,12 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.7 +75: Time: 0.002 0.001 187.5 75: (ns/day) (hour/ns) -75: Performance: 1814.875 0.013 +75: Performance: 1834.875 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -237478,15 +237605,10 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 3 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -237496,6 +237618,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -237514,12 +237640,12 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.8 +75: Time: 0.001 0.001 186.6 75: (ns/day) (hour/ns) -75: Performance: 1897.027 0.013 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +75: Performance: 1904.651 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -237547,12 +237673,8 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 3 notes -75: -75: There was 1 warning 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -237562,6 +237684,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -237576,19 +237702,19 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 37 % of the run time was spent communicating energies, +75: NOTE: 40 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.4 +75: Time: 0.002 0.001 184.3 75: (ns/day) (hour/ns) -75: Performance: 1863.458 0.013 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +75: Performance: 1196.697 0.020 +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (34 ms) +75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (28 ms) -75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -237608,8 +237734,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 3 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -237619,6 +237743,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -237633,13 +237759,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.6 +75: Time: 0.002 0.001 177.0 75: (ns/day) (hour/ns) -75: Performance: 1328.430 0.018 +75: Performance: 1207.486 0.020 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -237684,18 +237810,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 37 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.9 +75: Time: 0.002 0.001 188.5 75: (ns/day) (hour/ns) -75: Performance: 1715.565 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +75: Performance: 1396.802 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -237714,8 +237840,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 3 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -237725,6 +237849,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -237739,18 +237865,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 34 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.7 +75: Time: 0.002 0.001 186.9 75: (ns/day) (hour/ns) -75: Performance: 1978.036 0.012 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +75: Performance: 1749.423 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -237795,16 +237921,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 37 % of the run time was spent communicating energies, +75: NOTE: 36 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 186.8 +75: Time: 0.002 0.001 185.2 75: (ns/day) (hour/ns) -75: Performance: 1863.177 0.013 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +75: Performance: 1772.068 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -237827,6 +237953,7 @@ 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 3 notes +75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -237837,7 +237964,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: 75: Using 2 MPI processes @@ -237851,17 +237977,30 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 46 % of the run time was spent communicating energies, +75: NOTE: 38 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.9 +75: Time: 0.002 0.001 185.9 75: (ns/day) (hour/ns) -75: Performance: 1589.420 0.015 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +75: Performance: 1703.940 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' +75: +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -237877,19 +238016,6 @@ 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 75: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 3 notes @@ -237907,18 +238033,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 38 % of the run time was spent communicating energies, +75: NOTE: 37 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.5 +75: Time: 0.002 0.001 185.0 75: (ns/day) (hour/ns) -75: Performance: 1708.903 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +75: Performance: 1670.896 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (28 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (34 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -237964,13 +238090,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 31 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.7 +75: Time: 0.002 0.001 188.6 75: (ns/day) (hour/ns) -75: Performance: 1414.927 0.017 +75: Performance: 1373.446 0.017 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -237988,10 +238114,8 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 3 notes 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -238001,6 +238125,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -238012,21 +238138,22 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.5 +75: Time: 0.002 0.001 188.9 75: (ns/day) (hour/ns) -75: Performance: 1759.667 0.014 +75: Performance: 1602.860 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -238040,13 +238167,10 @@ 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 75: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 3 notes 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -238056,6 +238180,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -238070,18 +238196,33 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 31 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.3 +75: Time: 0.001 0.001 184.4 75: (ns/day) (hour/ns) -75: Performance: 2003.771 0.012 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +75: Performance: 1915.012 0.013 +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' +75: +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -238096,19 +238237,6 @@ 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 75: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 3 notes @@ -238126,17 +238254,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 37 % of the run time was spent communicating energies, +75: NOTE: 36 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 187.8 +75: Time: 0.001 0.001 187.3 75: (ns/day) (hour/ns) -75: Performance: 1866.847 0.013 +75: Performance: 1960.724 0.012 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -238152,9 +238279,9 @@ 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 75: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -238165,7 +238292,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 75: 75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -238182,17 +238310,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 36 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.6 +75: Time: 0.002 0.001 188.1 75: (ns/day) (hour/ns) -75: Performance: 1654.517 0.015 +75: Performance: 1741.264 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -238208,9 +238335,9 @@ 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 75: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -238220,10 +238347,9 @@ 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: This run will generate roughly 0 Mb of data 75: 75: There were 3 notes -75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -238238,18 +238364,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 37 % of the run time was spent communicating energies, +75: NOTE: 38 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 187.8 +75: Time: 0.002 0.001 187.5 75: (ns/day) (hour/ns) -75: Performance: 1727.108 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +75: Performance: 1821.314 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (28 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (34 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -238266,8 +238392,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -238277,6 +238401,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -238291,13 +238417,14 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 31 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.1 +75: Time: 0.002 0.001 191.0 75: (ns/day) (hour/ns) -75: Performance: 1475.768 0.016 +75: Performance: 1571.179 0.015 +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -238308,13 +238435,10 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 75: Setting nstcalcenergy (100) equal to nstenergy (1) 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 2 notes 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -238324,6 +238448,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -238338,18 +238464,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 33 % of the run time was spent communicating energies, +75: NOTE: 31 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.0 +75: Time: 0.002 0.001 190.5 75: (ns/day) (hour/ns) -75: Performance: 1764.202 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +75: Performance: 1665.475 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -238397,18 +238523,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 189.6 +75: Time: 0.001 0.001 186.1 75: (ns/day) (hour/ns) -75: Performance: 1963.223 0.012 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +75: Performance: 2003.445 0.012 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -75: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -238419,10 +238545,20 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +75: COM removal frequency is set to (5). +75: Other settings require a global communication frequency of 4. +75: Note that this will require additional global communication steps, +75: which will reduce performance when using multiple ranks. +75: Consider setting nstcomm to a multiple of 4. +75: +75: +75: There were 3 notes 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -238433,16 +238569,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -75: COM removal frequency is set to (5). -75: Other settings require a global communication frequency of 4. -75: Note that this will require additional global communication steps, -75: which will reduce performance when using multiple ranks. -75: Consider setting nstcomm to a multiple of 4. -75: -75: -75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -238457,17 +238583,20 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 31 % of the run time was spent communicating energies, +75: NOTE: 33 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 189.1 +75: Time: 0.001 0.001 188.4 75: (ns/day) (hour/ns) -75: Performance: 1914.417 0.013 +75: Performance: 1916.501 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -238479,9 +238608,7 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -238492,7 +238619,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 75: COM removal frequency is set to (5). @@ -238517,17 +238643,20 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 33 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.4 +75: Time: 0.001 0.001 188.7 75: (ns/day) (hour/ns) -75: Performance: 2104.387 0.011 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +75: Performance: 1992.108 0.012 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -238539,10 +238668,17 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 75: COM removal frequency is set to (5). @@ -238553,16 +238689,6 @@ 75: 75: 75: There were 3 notes -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -238581,15 +238707,16 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.6 +75: Time: 0.002 0.001 189.3 75: (ns/day) (hour/ns) -75: Performance: 2055.930 0.012 +75: Performance: 1783.870 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (27 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (32 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -238608,15 +238735,10 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 2 notes -75: -75: There was 1 warning 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -238626,6 +238748,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -238640,13 +238766,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 30 % of the run time was spent communicating energies, +75: NOTE: 31 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.6 +75: Time: 0.002 0.001 190.2 75: (ns/day) (hour/ns) -75: Performance: 1415.578 0.017 +75: Performance: 1420.474 0.017 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -238668,6 +238794,7 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -238678,7 +238805,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: @@ -238701,14 +238827,14 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.5 +75: Time: 0.002 0.001 189.3 75: (ns/day) (hour/ns) -75: Performance: 1744.964 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +75: Performance: 1610.613 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -238731,10 +238857,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -238744,6 +238866,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -238758,18 +238884,31 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 34 % of the run time was spent communicating energies, +75: NOTE: 33 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.001 0.001 188.3 +75: Time: 0.001 0.001 190.5 75: (ns/day) (hour/ns) -75: Performance: 1977.719 0.012 +75: Performance: 1874.515 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -75: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -75: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' +75: +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -238788,19 +238927,6 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes @@ -238824,12 +238950,12 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.5 +75: Time: 0.002 0.001 187.9 75: (ns/day) (hour/ns) -75: Performance: 1779.490 0.013 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +75: Performance: 1678.407 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -238853,12 +238979,8 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 2 notes -75: -75: There was 1 warning 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -238868,6 +238990,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -238882,16 +239008,14 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 37 % of the run time was spent communicating energies, +75: NOTE: 36 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.6 +75: Time: 0.001 0.001 186.5 75: (ns/day) (hour/ns) -75: Performance: 1807.421 0.013 +75: Performance: 1835.422 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -238912,6 +239036,14 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: There were 2 notes +75: +75: There was 1 warning +75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' @@ -238924,13 +239056,7 @@ 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 2 notes -75: -75: There was 1 warning 75: This run will generate roughly 0 Mb of data -75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: 75: Using 2 MPI processes @@ -238944,19 +239070,20 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 37 % of the run time was spent communicating energies, +75: NOTE: 38 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.0 +75: Time: 0.002 0.001 189.6 75: (ns/day) (hour/ns) -75: Performance: 1769.523 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +75: Performance: 1640.856 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (28 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (31 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -238967,11 +239094,10 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 75: Setting nstcalcenergy (100) equal to nstenergy (1) 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -239001,9 +239127,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 191.1 +75: Time: 0.002 0.001 190.0 75: (ns/day) (hour/ns) -75: Performance: 1448.188 0.017 +75: Performance: 1465.064 0.016 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -239019,8 +239145,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -239030,6 +239154,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -239041,21 +239167,22 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 75: Writing final coordinates. 75: -75: NOTE: 32 % of the run time was spent communicating energies, +75: NOTE: 33 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.2 +75: Time: 0.002 0.001 191.9 75: (ns/day) (hour/ns) -75: Performance: 1708.429 0.014 +75: Performance: 1537.458 0.016 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -239065,13 +239192,10 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 75: Setting nstcalcenergy (100) equal to nstenergy (4) 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -239081,6 +239205,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -239095,18 +239221,19 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 44 % of the run time was spent communicating energies, +75: NOTE: 34 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.5 +75: Time: 0.002 0.001 188.9 75: (ns/day) (hour/ns) -75: Performance: 1573.587 0.015 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +75: Performance: 1704.411 0.014 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -239117,10 +239244,10 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -239130,7 +239257,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -239151,12 +239277,12 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.2 +75: Time: 0.002 0.001 189.7 75: (ns/day) (hour/ns) -75: Performance: 1763.192 0.014 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +75: Performance: 1601.818 0.015 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -239174,8 +239300,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -239185,6 +239309,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -239199,13 +239325,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 36 % of the run time was spent communicating energies, +75: NOTE: 37 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 189.4 +75: Time: 0.001 0.001 189.5 75: (ns/day) (hour/ns) -75: Performance: 1795.830 0.013 +75: Performance: 1917.396 0.013 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file @@ -239224,6 +239350,7 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -239234,12 +239361,13 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 75: Using 2 MPI processes 75: 75: Non-default thread affinity set, disabling internal thread affinity @@ -239251,18 +239379,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 37 % of the run time was spent communicating energies, +75: NOTE: 36 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 188.4 +75: Time: 0.001 0.001 189.2 75: (ns/day) (hour/ns) -75: Performance: 1779.747 0.013 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +75: Performance: 2065.927 0.012 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (29 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (32 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -239278,6 +239404,12 @@ 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: +75: NVE simulation: will use the initial temperature of 68.810 K for +75: determining the Verlet buffer size +75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -239287,12 +239419,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: -75: NVE simulation: will use the initial temperature of 68.810 K for -75: determining the Verlet buffer size -75: 75: 75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -239311,18 +239437,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.4%. -75: The balanceable part of the MD step is 65%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.9%. +75: Average load imbalance: 0.9%. +75: The balanceable part of the MD step is 63%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.6%. 75: 75: -75: NOTE: 25 % of the run time was spent communicating energies, +75: NOTE: 23 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 188.3 +75: Time: 0.003 0.002 188.7 75: (ns/day) (hour/ns) -75: Performance: 973.622 0.025 +75: Performance: 957.804 0.025 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -239336,15 +239462,13 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 75: NVE simulation: will use the initial temperature of 68.810 K for 75: determining the Verlet buffer size 75: -75: -75: There were 3 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -239354,6 +239478,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -239364,29 +239490,30 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: Writing final coordinates. 75: 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.0%. -75: The balanceable part of the MD step is 66%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.3%. +75: Average load imbalance: 1.9%. +75: The balanceable part of the MD step is 61%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.1%. 75: 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 30 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 186.6 +75: Time: 0.002 0.001 188.9 75: (ns/day) (hour/ns) -75: Performance: 1128.107 0.021 +75: Performance: 1148.829 0.021 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -239396,15 +239523,24 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 75: Setting nstcalcenergy (100) equal to nstenergy (4) 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 75: NVE simulation: will use the initial temperature of 68.810 K for 75: determining the Verlet buffer size 75: +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 75: COM removal frequency is set to (5). @@ -239415,16 +239551,6 @@ 75: 75: 75: There were 4 notes -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -239440,11 +239566,10 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 6.1%. -75: The balanceable part of the MD step is 60%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 3.7%. -75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +75: DLB was off during the run due to low measured imbalance. +75: Average load imbalance: 2.0%. +75: The balanceable part of the MD step is 59%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.2%. 75: 75: 75: NOTE: 25 % of the run time was spent communicating energies, @@ -239453,12 +239578,13 @@ 75: Core t (s) Wall t (s) (%) 75: Time: 0.002 0.001 185.1 75: (ns/day) (hour/ns) -75: Performance: 1271.143 0.019 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +75: Performance: 1407.653 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -239469,7 +239595,6 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -239479,16 +239604,6 @@ 75: determining the Verlet buffer size 75: 75: -75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: -75: COM removal frequency is set to (5). -75: Other settings require a global communication frequency of 4. -75: Note that this will require additional global communication steps, -75: which will reduce performance when using multiple ranks. -75: Consider setting nstcomm to a multiple of 4. -75: -75: -75: There were 4 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -239498,6 +239613,16 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: +75: COM removal frequency is set to (5). +75: Other settings require a global communication frequency of 4. +75: Note that this will require additional global communication steps, +75: which will reduce performance when using multiple ranks. +75: Consider setting nstcomm to a multiple of 4. +75: +75: +75: There were 4 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -239508,28 +239633,28 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 75: 75: Writing final coordinates. 75: 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.0%. -75: The balanceable part of the MD step is 53%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.5%. +75: Average load imbalance: 4.8%. +75: The balanceable part of the MD step is 41%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 2.0%. 75: 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 22 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 184.8 +75: Time: 0.003 0.001 188.3 75: (ns/day) (hour/ns) -75: Performance: 1220.161 0.020 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +75: Performance: 1086.716 0.022 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -239551,16 +239676,6 @@ 75: determining the Verlet buffer size 75: 75: -75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: -75: COM removal frequency is set to (5). -75: Other settings require a global communication frequency of 4. -75: Note that this will require additional global communication steps, -75: which will reduce performance when using multiple ranks. -75: Consider setting nstcomm to a multiple of 4. -75: -75: -75: There were 4 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -239570,6 +239685,16 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: +75: COM removal frequency is set to (5). +75: Other settings require a global communication frequency of 4. +75: Note that this will require additional global communication steps, +75: which will reduce performance when using multiple ranks. +75: Consider setting nstcomm to a multiple of 4. +75: +75: +75: There were 4 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -239586,22 +239711,25 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.2%. -75: The balanceable part of the MD step is 56%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.3%. +75: Average load imbalance: 3.1%. +75: The balanceable part of the MD step is 57%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.7%. 75: 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 185.4 +75: Time: 0.002 0.001 183.2 75: (ns/day) (hour/ns) -75: Performance: 1179.964 0.020 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +75: Performance: 1158.660 0.021 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -239613,9 +239741,14 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: -75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -239623,6 +239756,8 @@ 75: determining the Verlet buffer size 75: 75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 75: COM removal frequency is set to (5). 75: Other settings require a global communication frequency of 4. @@ -239632,16 +239767,6 @@ 75: 75: 75: There were 4 notes -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -239657,25 +239782,24 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was turned on during the run due to measured imbalance. -75: Average load imbalance: 4.0%. -75: The balanceable part of the MD step is 56%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 2.2%. -75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +75: DLB was off during the run due to low measured imbalance. +75: Average load imbalance: 3.6%. +75: The balanceable part of the MD step is 55%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 2.0%. 75: 75: -75: NOTE: 26 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) 75: Time: 0.002 0.001 184.6 75: (ns/day) (hour/ns) -75: Performance: 1180.869 0.020 +75: Performance: 1134.234 0.021 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (30 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (38 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -239705,10 +239829,6 @@ 75: determining the Verlet buffer size 75: 75: -75: There were 3 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -239718,6 +239838,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -239734,18 +239858,18 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.4%. -75: The balanceable part of the MD step is 63%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.9%. +75: Average load imbalance: 1.0%. +75: The balanceable part of the MD step is 64%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.7%. 75: 75: -75: NOTE: 24 % of the run time was spent communicating energies, +75: NOTE: 25 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 187.8 +75: Time: 0.003 0.001 185.1 75: (ns/day) (hour/ns) -75: Performance: 935.621 0.026 +75: Performance: 1010.845 0.024 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -239767,17 +239891,13 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 75: NVE simulation: will use the initial temperature of 68.810 K for 75: determining the Verlet buffer size 75: -75: -75: There were 3 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -239787,6 +239907,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -239799,27 +239923,27 @@ 75: 16 steps, 0.0 ps. 75: 75: Writing final coordinates. -75: +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.6%. +75: Average load imbalance: 1.7%. 75: The balanceable part of the MD step is 66%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.0%. +75: Part of the total run time spent waiting due to load imbalance: 1.2%. 75: 75: -75: NOTE: 27 % of the run time was spent communicating energies, +75: NOTE: 26 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 186.2 +75: Time: 0.002 0.001 186.8 75: (ns/day) (hour/ns) -75: Performance: 1080.522 0.022 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +75: Performance: 1117.568 0.021 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -239840,6 +239964,12 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: +75: NVE simulation: will use the initial temperature of 68.810 K for +75: determining the Verlet buffer size +75: 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: @@ -239850,12 +239980,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: -75: NVE simulation: will use the initial temperature of 68.810 K for -75: determining the Verlet buffer size -75: 75: 75: There were 3 notes 75: @@ -239876,23 +240000,24 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.1%. +75: Average load imbalance: 2.4%. 75: The balanceable part of the MD step is 63%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.7%. +75: Part of the total run time spent waiting due to load imbalance: 1.5%. 75: 75: -75: NOTE: 25 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 187.1 +75: Time: 0.002 0.001 186.3 75: (ns/day) (hour/ns) -75: Performance: 1064.741 0.023 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +75: Performance: 1170.659 0.021 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -239911,9 +240036,14 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: +75: NVE simulation: will use the initial temperature of 68.810 K for +75: determining the Verlet buffer size +75: 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: @@ -239924,12 +240054,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: -75: NVE simulation: will use the initial temperature of 68.810 K for -75: determining the Verlet buffer size -75: 75: 75: There were 3 notes 75: @@ -239950,22 +240074,23 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.0%. -75: The balanceable part of the MD step is 57%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.6%. +75: Average load imbalance: 0.7%. +75: The balanceable part of the MD step is 60%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.4%. 75: 75: 75: NOTE: 29 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 185.6 +75: Time: 0.003 0.001 186.1 75: (ns/day) (hour/ns) -75: Performance: 1108.619 0.022 +75: Performance: 1027.965 0.023 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -239985,7 +240110,6 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -239995,8 +240119,6 @@ 75: determining the Verlet buffer size 75: 75: -75: There were 3 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -240007,6 +240129,8 @@ 75: 75: This run will generate roughly 0 Mb of data 75: +75: There were 3 notes +75: 75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used @@ -240024,21 +240148,21 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.5%. -75: The balanceable part of the MD step is 62%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.0%. +75: Average load imbalance: 1.4%. +75: The balanceable part of the MD step is 59%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.8%. 75: 75: -75: NOTE: 28 % of the run time was spent communicating energies, +75: NOTE: 27 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 185.3 +75: Time: 0.003 0.001 185.4 75: (ns/day) (hour/ns) -75: Performance: 1117.568 0.021 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +75: Performance: 1082.705 0.022 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -240059,19 +240183,15 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 75: NVE simulation: will use the initial temperature of 68.810 K for 75: determining the Verlet buffer size 75: +75: Generated 1 of the 1 non-bonded parameter combinations 75: -75: There were 3 notes -75: -75: There was 1 warning +75: Excluding 1 bonded neighbours molecule type 'Argon' 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 75: @@ -240082,6 +240202,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 2 MPI processes @@ -240097,24 +240221,25 @@ 75: 75: 75: Dynamic load balancing report: -75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 1.7%. -75: The balanceable part of the MD step is 62%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.1%. +75: DLB was turned on during the run due to measured imbalance. +75: Average load imbalance: 4.7%. +75: The balanceable part of the MD step is 63%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 3.0%. +75: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 75: 75: 75: NOTE: 28 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 185.6 +75: Time: 0.003 0.001 186.1 75: (ns/day) (hour/ns) -75: Performance: 1109.217 0.022 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +75: Performance: 1045.231 0.023 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (31 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (35 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -240131,8 +240256,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -240142,6 +240265,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -240160,9 +240285,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 185.5 +75: Time: 0.003 0.001 184.8 75: (ns/day) (hour/ns) -75: Performance: 990.370 0.024 +75: Performance: 988.939 0.024 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -240176,6 +240301,9 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: +75: There were 2 notes 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -240186,9 +240314,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -240203,18 +240328,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 12 % of the run time was spent communicating energies, +75: NOTE: 14 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 183.7 +75: Time: 0.002 0.001 184.9 75: (ns/day) (hour/ns) -75: Performance: 1164.133 0.021 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +75: Performance: 1152.914 0.021 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -240262,18 +240387,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 19 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 183.2 +75: Time: 0.002 0.001 184.2 75: (ns/day) (hour/ns) -75: Performance: 1174.565 0.020 +75: Performance: 1427.881 0.017 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -240289,16 +240414,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -75: COM removal frequency is set to (5). -75: Other settings require a global communication frequency of 2. -75: Note that this will require additional global communication steps, -75: which will reduce performance when using multiple ranks. -75: Consider setting nstcomm to a multiple of 2. -75: -75: -75: There were 3 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -240308,6 +240423,16 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +75: COM removal frequency is set to (5). +75: Other settings require a global communication frequency of 2. +75: Note that this will require additional global communication steps, +75: which will reduce performance when using multiple ranks. +75: Consider setting nstcomm to a multiple of 2. +75: +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -240322,16 +240447,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 8 % of the run time was spent communicating energies, +75: NOTE: 11 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 182.6 +75: Time: 0.002 0.001 182.3 75: (ns/day) (hour/ns) -75: Performance: 1272.718 0.019 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +75: Performance: 1195.419 0.020 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -240347,7 +240472,17 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: 75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 75: COM removal frequency is set to (5). @@ -240358,16 +240493,6 @@ 75: 75: 75: There were 3 notes -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -240382,16 +240507,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 9 % of the run time was spent communicating energies, +75: NOTE: 8 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 181.9 +75: Time: 0.002 0.001 183.4 75: (ns/day) (hour/ns) -75: Performance: 1237.315 0.019 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +75: Performance: 1266.179 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -240409,16 +240534,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -75: COM removal frequency is set to (5). -75: Other settings require a global communication frequency of 2. -75: Note that this will require additional global communication steps, -75: which will reduce performance when using multiple ranks. -75: Consider setting nstcomm to a multiple of 2. -75: -75: -75: There were 3 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -240428,6 +240543,18 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +75: COM removal frequency is set to (5). +75: Other settings require a global communication frequency of 2. +75: Note that this will require additional global communication steps, +75: which will reduce performance when using multiple ranks. +75: Consider setting nstcomm to a multiple of 2. +75: +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -240446,14 +240573,12 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 181.4 +75: Time: 0.002 0.001 183.4 75: (ns/day) (hour/ns) -75: Performance: 1259.191 0.019 +75: Performance: 1369.021 0.018 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (30 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (33 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -240478,10 +240603,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -240491,6 +240612,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -240509,9 +240634,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 186.7 +75: Time: 0.003 0.001 185.6 75: (ns/day) (hour/ns) -75: Performance: 924.181 0.026 +75: Performance: 1011.011 0.024 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -240533,6 +240658,7 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -240542,12 +240668,11 @@ 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: 75: There was 1 warning +75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -240566,14 +240691,27 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 181.8 +75: Time: 0.002 0.001 185.6 75: (ns/day) (hour/ns) -75: Performance: 1142.014 0.021 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +75: Performance: 1233.599 0.019 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' +75: +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -240591,19 +240729,6 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes @@ -240620,21 +240745,21 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 75: Writing final coordinates. 75: -75: NOTE: 11 % of the run time was spent communicating energies, +75: NOTE: 17 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 183.1 +75: Time: 0.003 0.001 180.6 75: (ns/day) (hour/ns) -75: Performance: 1206.776 0.020 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +75: Performance: 986.879 0.024 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -240656,6 +240781,7 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -240665,12 +240791,11 @@ 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: 75: There was 1 warning +75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -240685,17 +240810,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 10 % of the run time was spent communicating energies, +75: NOTE: 13 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 183.1 +75: Time: 0.002 0.001 184.5 75: (ns/day) (hour/ns) -75: Performance: 1155.184 0.021 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +75: Performance: 1125.839 0.021 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -240715,15 +240841,10 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -240733,6 +240854,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -240744,20 +240869,21 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 75: 75: Writing final coordinates. 75: -75: NOTE: 10 % of the run time was spent communicating energies, +75: NOTE: 13 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 183.4 +75: Time: 0.002 0.001 185.5 75: (ns/day) (hour/ns) -75: Performance: 1175.013 0.020 +75: Performance: 1173.446 0.020 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -240777,15 +240903,10 @@ 75: ensures fast relaxation without oscillations, and for anisotropic scaling 75: you likely want to use the Parrinello-Rahman barostat. 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: -75: There was 1 warning -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -240795,6 +240916,10 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes +75: +75: There was 1 warning 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -240809,19 +240934,20 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 10 % of the run time was spent communicating energies, +75: NOTE: 12 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 182.4 +75: Time: 0.002 0.001 184.3 75: (ns/day) (hour/ns) -75: Performance: 1142.014 0.021 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +75: Performance: 1154.967 0.021 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (30 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (33 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -240832,9 +240958,9 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 75: Setting nstcalcenergy (100) equal to nstenergy (1) 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -240845,7 +240971,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -240862,13 +240987,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 10 % of the run time was spent communicating energies, +75: NOTE: 11 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 184.5 +75: Time: 0.003 0.001 185.6 75: (ns/day) (hour/ns) -75: Performance: 1015.008 0.024 +75: Performance: 1052.194 0.023 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -240883,6 +241008,7 @@ 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -240892,7 +241018,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -240906,21 +241031,21 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: Writing final coordinates. 75: 75: NOTE: 11 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 185.4 +75: Time: 0.002 0.001 186.0 75: (ns/day) (hour/ns) -75: Performance: 1019.881 0.024 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +75: Performance: 1208.908 0.020 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -240933,10 +241058,8 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 2 notes 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -240946,6 +241069,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -240964,14 +241089,14 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 182.7 +75: Time: 0.002 0.001 185.4 75: (ns/day) (hour/ns) -75: Performance: 1201.833 0.020 +75: Performance: 1227.454 0.020 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +75: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -240985,6 +241110,7 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -240995,7 +241121,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -241016,12 +241141,12 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 182.5 +75: Time: 0.003 0.001 185.5 75: (ns/day) (hour/ns) -75: Performance: 1171.884 0.020 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +75: Performance: 1037.050 0.023 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -241034,12 +241159,12 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -241064,13 +241189,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 10 % of the run time was spent communicating energies, +75: NOTE: 13 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 182.4 +75: Time: 0.002 0.001 184.9 75: (ns/day) (hour/ns) -75: Performance: 1205.242 0.020 +75: Performance: 1150.867 0.021 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file @@ -241091,8 +241216,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -241102,6 +241225,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -241115,19 +241240,19 @@ 75: 16 steps, 0.0 ps. 75: 75: Writing final coordinates. +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 75: -75: NOTE: 12 % of the run time was spent communicating energies, +75: NOTE: 10 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 182.9 +75: Time: 0.002 0.001 184.4 75: (ns/day) (hour/ns) -75: Performance: 1143.922 0.021 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +75: Performance: 1175.013 0.020 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (30 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (33 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -241142,6 +241267,7 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -241152,7 +241278,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -241173,9 +241298,9 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 187.8 +75: Time: 0.003 0.002 188.6 75: (ns/day) (hour/ns) -75: Performance: 907.304 0.026 +75: Performance: 916.550 0.026 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -241189,6 +241314,7 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -241198,10 +241324,9 @@ 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: This run will generate roughly 0 Mb of data 75: 75: There were 2 notes -75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -241213,21 +241338,21 @@ 75: 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. -75: +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: Writing final coordinates. 75: -75: NOTE: 11 % of the run time was spent communicating energies, +75: NOTE: 14 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 185.6 +75: Time: 0.003 0.001 187.9 75: (ns/day) (hour/ns) -75: Performance: 1027.536 0.023 +75: Performance: 1023.184 0.023 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -241242,16 +241367,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -75: COM removal frequency is set to (5). -75: Other settings require a global communication frequency of 2. -75: Note that this will require additional global communication steps, -75: which will reduce performance when using multiple ranks. -75: Consider setting nstcomm to a multiple of 2. -75: -75: -75: There were 3 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -241261,6 +241376,18 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +75: COM removal frequency is set to (5). +75: Other settings require a global communication frequency of 2. +75: Note that this will require additional global communication steps, +75: which will reduce performance when using multiple ranks. +75: Consider setting nstcomm to a multiple of 2. +75: +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -241275,18 +241402,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 10 % of the run time was spent communicating energies, +75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 185.2 +75: Time: 0.002 0.001 186.5 75: (ns/day) (hour/ns) -75: Performance: 1083.086 0.022 +75: Performance: 1138.321 0.021 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -241300,8 +241425,8 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -241339,13 +241464,14 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 184.6 +75: Time: 0.003 0.002 176.6 75: (ns/day) (hour/ns) -75: Performance: 983.570 0.024 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +75: Performance: 898.832 0.027 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -241357,9 +241483,9 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -241370,7 +241496,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 75: COM removal frequency is set to (5). @@ -241394,18 +241519,19 @@ 75: 16 steps, 0.0 ps. 75: 75: Writing final coordinates. +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 75: 75: NOTE: 9 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 185.0 +75: Time: 0.003 0.002 177.7 75: (ns/day) (hour/ns) -75: Performance: 1046.830 0.023 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +75: Performance: 892.646 0.027 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -241417,21 +241543,10 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -75: COM removal frequency is set to (5). -75: Other settings require a global communication frequency of 2. -75: Note that this will require additional global communication steps, -75: which will reduce performance when using multiple ranks. -75: Consider setting nstcomm to a multiple of 2. -75: -75: -75: There were 3 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -241441,6 +241556,16 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +75: COM removal frequency is set to (5). +75: Other settings require a global communication frequency of 2. +75: Note that this will require additional global communication steps, +75: which will reduce performance when using multiple ranks. +75: Consider setting nstcomm to a multiple of 2. +75: +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -241455,18 +241580,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 16 % of the run time was spent communicating energies, +75: NOTE: 12 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 185.5 +75: Time: 0.003 0.002 185.6 75: (ns/day) (hour/ns) -75: Performance: 965.005 0.025 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +75: Performance: 956.540 0.025 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (32 ms) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (38 ms) 75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -241489,8 +241614,6 @@ 75: 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 3 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -241500,6 +241623,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 3 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -241514,13 +241639,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 8 % of the run time was spent communicating energies, +75: NOTE: 11 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 187.5 +75: Time: 0.004 0.002 188.3 75: (ns/day) (hour/ns) -75: Performance: 735.067 0.033 +75: Performance: 664.717 0.036 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -241567,18 +241692,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 8 % of the run time was spent communicating energies, +75: NOTE: 10 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.004 0.002 187.8 +75: Time: 0.004 0.002 188.2 75: (ns/day) (hour/ns) -75: Performance: 759.489 0.032 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +75: Performance: 776.529 0.031 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -241592,12 +241717,22 @@ 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: +75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 75: for current Trotter decomposition methods with vv, nsttcouple and 75: nstpcouple must be equal. Both have been reset to 75: min(nsttcouple,nstpcouple) = 2 75: 75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 75: COM removal frequency is set to (5). @@ -241608,16 +241743,6 @@ 75: 75: 75: There were 4 notes -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -241636,14 +241761,14 @@ 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 186.3 +75: Time: 0.003 0.002 186.6 75: (ns/day) (hour/ns) -75: Performance: 864.584 0.028 +75: Performance: 864.038 0.028 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +75: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -241658,12 +241783,22 @@ 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: +75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 75: for current Trotter decomposition methods with vv, nsttcouple and 75: nstpcouple must be equal. Both have been reset to 75: min(nsttcouple,nstpcouple) = 2 75: 75: Number of degrees of freedom in T-Coupling group System is 33.00 +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data 75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 75: COM removal frequency is set to (5). @@ -241674,16 +241809,6 @@ 75: 75: 75: There were 4 notes -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -241698,17 +241823,20 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 8 % of the run time was spent communicating energies, +75: NOTE: 7 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 186.8 +75: Time: 0.003 0.002 187.2 75: (ns/day) (hour/ns) -75: Performance: 849.151 0.028 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +75: Performance: 822.729 0.029 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -241720,9 +241848,6 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 75: for current Trotter decomposition methods with vv, nsttcouple and @@ -241731,16 +241856,6 @@ 75: 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: -75: COM removal frequency is set to (5). -75: Other settings require a global communication frequency of 2. -75: Note that this will require additional global communication steps, -75: which will reduce performance when using multiple ranks. -75: Consider setting nstcomm to a multiple of 2. -75: -75: -75: There were 4 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -241750,6 +241865,16 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: +75: COM removal frequency is set to (5). +75: Other settings require a global communication frequency of 2. +75: Note that this will require additional global communication steps, +75: which will reduce performance when using multiple ranks. +75: Consider setting nstcomm to a multiple of 2. +75: +75: +75: There were 4 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -241764,13 +241889,13 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 7 % of the run time was spent communicating energies, +75: NOTE: 10 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 186.4 +75: Time: 0.004 0.002 187.0 75: (ns/day) (hour/ns) -75: Performance: 852.147 0.028 +75: Performance: 775.503 0.031 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file @@ -241830,19 +241955,22 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 8 % of the run time was spent communicating energies, +75: NOTE: 7 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 186.6 +75: Time: 0.003 0.002 186.3 75: (ns/day) (hour/ns) -75: Performance: 852.147 0.028 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +75: Performance: 828.594 0.029 +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (39 ms) +75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (33 ms) -75: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -241853,11 +241981,8 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 75: Setting nstcalcenergy (100) equal to nstenergy (1) 75: -75: Generated 1 of the 1 non-bonded parameter combinations 75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -241866,9 +241991,9 @@ 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: +75: This run will generate roughly 0 Mb of data 75: 75: There were 2 notes -75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -241883,13 +242008,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 8 % of the run time was spent communicating energies, +75: NOTE: 10 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 187.8 +75: Time: 0.003 0.002 186.3 75: (ns/day) (hour/ns) -75: Performance: 808.424 0.030 +75: Performance: 879.833 0.027 +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -241900,9 +242028,7 @@ 75: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 75: Setting nstcalcenergy (100) equal to nstenergy (1) 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -241910,10 +242036,6 @@ 75: 75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -241925,23 +242047,26 @@ 75: 75: Using 1 OpenMP thread per MPI process 75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data 75: starting mdrun 'Argon' 75: 16 steps, 0.0 ps. 75: 75: Writing final coordinates. 75: -75: NOTE: 10 % of the run time was spent communicating energies, +75: NOTE: 12 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 186.3 +75: Time: 0.003 0.002 187.4 75: (ns/day) (hour/ns) -75: Performance: 994.205 0.024 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +75: Performance: 867.811 0.028 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -241953,10 +242078,8 @@ 75: 75: Generated 1 of the 1 non-bonded parameter combinations 75: -75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 -75: -75: There were 2 notes +75: Excluding 1 bonded neighbours molecule type 'Argon' 75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: @@ -241967,6 +242090,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -241981,18 +242106,18 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 9 % of the run time was spent communicating energies, +75: NOTE: 10 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) 75: Time: 0.003 0.001 184.7 75: (ns/day) (hour/ns) -75: Performance: 1072.807 0.022 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +75: Performance: 1027.451 0.023 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +75: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 75: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -242033,17 +242158,25 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 10 % of the run time was spent communicating energies, +75: NOTE: 12 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 184.8 +75: Time: 0.003 0.002 185.7 75: (ns/day) (hour/ns) -75: Performance: 988.383 0.024 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +75: Performance: 920.522 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' +75: +75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm +75: 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 75: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -242055,20 +242188,12 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' -75: -75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm -75: +75: Number of degrees of freedom in T-Coupling group System is 33.00 75: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -242085,16 +242210,16 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 9 % of the run time was spent communicating energies, +75: NOTE: 10 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 185.3 +75: Time: 0.003 0.002 186.3 75: (ns/day) (hour/ns) -75: Performance: 1017.103 0.024 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +75: Performance: 938.686 0.026 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -242112,8 +242237,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: There were 2 notes -75: 75: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm @@ -242123,6 +242246,8 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 notes 75: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 75: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 75: @@ -242137,24 +242262,24 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 9 % of the run time was spent communicating energies, +75: NOTE: 10 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.001 184.6 +75: Time: 0.003 0.002 184.5 75: (ns/day) (hour/ns) -75: Performance: 1019.038 0.024 -75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +75: Performance: 953.283 0.025 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 75: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (32 ms) -75: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (663 ms total) +75: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (36 ms) +75: [----------] 22 tests from PropagatorsWithCoupling/PeriodicActionsTest (751 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 22 tests from 1 test suite ran. (681 ms total) +75: [==========] 22 tests from 1 test suite ran. (761 ms total) 75: [ PASSED ] 22 tests. -75/81 Test #75: MdrunMpiCoordinationCouplingTestsTwoRanks ...... Passed 0.84 sec +75/81 Test #75: MdrunMpiCoordinationCouplingTestsTwoRanks ...... Passed 0.90 sec test 76 Start 76: MdrunMpiCoordinationConstraintsTestsOneRank @@ -242181,12 +242306,6 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -76: NVE simulation: will use the initial temperature of 398.997 K for -76: determining the Verlet buffer size -76: 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 76: @@ -242195,8 +242314,12 @@ 76: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +76: NVE simulation: will use the initial temperature of 398.997 K for +76: determining the Verlet buffer size 76: -76: This run will generate roughly 0 Mb of data 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -242205,6 +242328,8 @@ 76: 76: 76: There were 4 notes +76: +76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -242219,9 +242344,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.2 +76: Time: 0.001 0.001 95.6 76: (ns/day) (hour/ns) -76: Performance: 1820.506 0.013 +76: Performance: 1775.899 0.014 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -242276,9 +242401,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.2 +76: Time: 0.001 0.001 93.6 76: (ns/day) (hour/ns) -76: Performance: 2181.513 0.011 +76: Performance: 2134.648 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -242304,12 +242429,22 @@ 76: determining the Verlet buffer size 76: 76: +76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 76: COM removal frequency is set to (5). 76: Other settings require a global communication frequency of 4. @@ -242319,16 +242454,6 @@ 76: 76: 76: There were 5 notes -76: -76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm -76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: -76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -242343,9 +242468,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.6 +76: Time: 0.000 0.001 94.4 76: (ns/day) (hour/ns) -76: Performance: 2525.869 0.010 +76: Performance: 2844.226 0.008 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -242411,9 +242536,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.0 +76: Time: 0.001 0.001 93.9 76: (ns/day) (hour/ns) -76: Performance: 2323.875 0.010 +76: Performance: 2254.976 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 76: @@ -242448,14 +242573,14 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 76: COM removal frequency is set to (5). 76: Other settings require a global communication frequency of 4. @@ -242479,9 +242604,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.3 +76: Time: 0.001 0.001 94.9 76: (ns/day) (hour/ns) -76: Performance: 2266.591 0.011 +76: Performance: 2008.671 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 76: @@ -242501,12 +242626,6 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -76: NVE simulation: will use the initial temperature of 398.997 K for -76: determining the Verlet buffer size -76: 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 76: @@ -242514,8 +242633,16 @@ 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 76: +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +76: NVE simulation: will use the initial temperature of 398.997 K for +76: determining the Verlet buffer size +76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: This run will generate roughly 0 Mb of data +76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. @@ -242531,8 +242658,6 @@ 76: 76: 76: There were 5 notes -76: -76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -242549,10 +242674,10 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 94.6 76: (ns/day) (hour/ns) -76: Performance: 2310.800 0.010 +76: Performance: 2233.718 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (894 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (818 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -242585,14 +242710,14 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 4 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -242610,7 +242735,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 95.4 76: (ns/day) (hour/ns) -76: Performance: 1735.867 0.014 +76: Performance: 1707.009 0.014 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -242627,12 +242752,6 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -76: NVE simulation: will use the initial temperature of 398.997 K for -76: determining the Verlet buffer size -76: 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 76: @@ -242642,6 +242761,14 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +76: NVE simulation: will use the initial temperature of 398.997 K for +76: determining the Verlet buffer size +76: +76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. @@ -242649,8 +242776,6 @@ 76: 76: 76: There were 4 notes -76: -76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -242665,9 +242790,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.0 +76: Time: 0.001 0.001 94.7 76: (ns/day) (hour/ns) -76: Performance: 2156.316 0.011 +76: Performance: 2083.393 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -242686,19 +242811,13 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' +76: 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 76: NVE simulation: will use the initial temperature of 398.997 K for 76: determining the Verlet buffer size 76: -76: -76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm @@ -242707,6 +242826,12 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: 76: This run will generate roughly 0 Mb of data 76: 76: There were 4 notes @@ -242724,9 +242849,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.6 +76: Time: 0.001 0.001 94.4 76: (ns/day) (hour/ns) -76: Performance: 2376.772 0.010 +76: Performance: 2648.579 0.009 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -242784,9 +242909,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 93.8 +76: Time: 0.001 0.001 94.3 76: (ns/day) (hour/ns) -76: Performance: 2232.099 0.011 +76: Performance: 2250.034 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 76: @@ -242806,13 +242931,13 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' +76: 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 76: NVE simulation: will use the initial temperature of 398.997 K for 76: determining the Verlet buffer size 76: -76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm @@ -242827,9 +242952,9 @@ 76: 76: 76: -76: There were 4 notes -76: 76: This run will generate roughly 0 Mb of data +76: +76: There were 4 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -242844,9 +242969,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.4 +76: Time: 0.001 0.001 94.2 76: (ns/day) (hour/ns) -76: Performance: 2285.935 0.010 +76: Performance: 2450.515 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 76: @@ -242904,12 +243029,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 93.5 +76: Time: 0.001 0.001 94.9 76: (ns/day) (hour/ns) -76: Performance: 2190.044 0.011 +76: Performance: 1878.230 0.013 +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (797 ms) 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (847 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -242961,9 +243086,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.9 +76: Time: 0.001 0.001 95.8 76: (ns/day) (hour/ns) -76: Performance: 1836.243 0.013 +76: Performance: 1751.164 0.014 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -242982,6 +243107,12 @@ 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -242990,15 +243121,9 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: +76: This run will generate roughly 0 Mb of data 76: 76: There were 3 notes -76: -76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -243014,9 +243139,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.5 +76: Time: 0.001 0.001 94.8 76: (ns/day) (hour/ns) -76: Performance: 2186.158 0.011 +76: Performance: 2158.582 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -243037,12 +243162,6 @@ 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -243051,6 +243170,12 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: 76: This run will generate roughly 0 Mb of data 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -243077,9 +243202,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.0 +76: Time: 0.001 0.001 94.1 76: (ns/day) (hour/ns) -76: Performance: 2509.407 0.010 +76: Performance: 2330.909 0.010 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -243141,9 +243266,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.9 +76: Time: 0.001 0.001 94.5 76: (ns/day) (hour/ns) -76: Performance: 2308.203 0.010 +76: Performance: 1912.040 0.013 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 76: @@ -243205,9 +243330,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 92.2 +76: Time: 0.001 0.001 94.5 76: (ns/day) (hour/ns) -76: Performance: 2319.501 0.010 +76: Performance: 2236.962 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 76: @@ -243235,16 +243360,6 @@ 76: 76: 76: -76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm -76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: -76: This run will generate roughly 0 Mb of data -76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 76: COM removal frequency is set to (5). 76: Other settings require a global communication frequency of 2. @@ -243254,6 +243369,16 @@ 76: 76: 76: There were 4 notes +76: +76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: +76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -243269,13 +243394,13 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 92.4 +76: Time: 0.001 0.001 94.5 76: (ns/day) (hour/ns) -76: Performance: 2189.266 0.011 +76: Performance: 2316.884 0.010 +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (798 ms) +76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (837 ms) -76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -243326,9 +243451,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.6 +76: Time: 0.001 0.001 95.8 76: (ns/day) (hour/ns) -76: Performance: 1776.923 0.014 +76: Performance: 1605.994 0.015 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -243345,13 +243470,6 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: @@ -243360,10 +243478,17 @@ 76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: 76: -76: This run will generate roughly 0 Mb of data 76: 76: There were 3 notes +76: +76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -243379,9 +243504,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.0 +76: Time: 0.001 0.001 94.7 76: (ns/day) (hour/ns) -76: Performance: 2203.360 0.011 +76: Performance: 1995.011 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -243408,6 +243533,8 @@ 76: 76: 76: +76: There were 3 notes +76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -243417,8 +243544,6 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: -76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -243434,9 +243559,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.1 +76: Time: 0.001 0.001 93.7 76: (ns/day) (hour/ns) -76: Performance: 2426.386 0.010 +76: Performance: 2247.572 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -243465,6 +243590,7 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: This run will generate roughly 0 Mb of data 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -243474,7 +243600,6 @@ 76: 76: 76: There were 3 notes -76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -243490,9 +243615,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.5 +76: Time: 0.001 0.001 94.4 76: (ns/day) (hour/ns) -76: Performance: 2224.041 0.011 +76: Performance: 2186.158 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 76: @@ -243520,6 +243645,8 @@ 76: 76: 76: +76: There were 3 notes +76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -243529,8 +243656,6 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: -76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -243546,9 +243671,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.4 +76: Time: 0.001 0.001 94.5 76: (ns/day) (hour/ns) -76: Performance: 2257.455 0.011 +76: Performance: 1987.288 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 76: @@ -243568,13 +243693,6 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: @@ -243585,6 +243703,13 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: 76: 76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -243602,12 +243727,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.3 +76: Time: 0.001 0.001 93.9 76: (ns/day) (hour/ns) -76: Performance: 2270.768 0.011 +76: Performance: 2010.638 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (838 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (804 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -243627,6 +243752,14 @@ 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: +76: There were 3 notes +76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -243636,14 +243769,6 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -243659,9 +243784,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.2 +76: Time: 0.001 0.001 95.4 76: (ns/day) (hour/ns) -76: Performance: 1790.350 0.013 +76: Performance: 1894.984 0.013 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -243680,6 +243805,14 @@ 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: +76: There were 3 notes +76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -243689,14 +243822,6 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -243712,9 +243837,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.7 +76: Time: 0.001 0.001 94.3 76: (ns/day) (hour/ns) -76: Performance: 2142.815 0.011 +76: Performance: 1933.645 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -243741,8 +243866,6 @@ 76: 76: 76: -76: There were 3 notes -76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -243752,6 +243875,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data +76: +76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -243767,9 +243892,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 91.9 +76: Time: 0.001 0.001 94.2 76: (ns/day) (hour/ns) -76: Performance: 2398.051 0.010 +76: Performance: 2251.679 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -243789,6 +243914,13 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: @@ -243799,13 +243931,6 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: 76: 76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -243823,9 +243948,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.2 +76: Time: 0.001 0.001 94.3 76: (ns/day) (hour/ns) -76: Performance: 2331.792 0.010 +76: Performance: 2133.170 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 76: @@ -243845,14 +243970,6 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm -76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -243863,6 +243980,14 @@ 76: 76: There were 3 notes 76: +76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: 76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 @@ -243879,9 +244004,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 93.6 +76: Time: 0.001 0.001 90.9 76: (ns/day) (hour/ns) -76: Performance: 2302.165 0.010 +76: Performance: 1962.598 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 76: @@ -243935,13 +244060,13 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.3 +76: Time: 0.001 0.001 93.7 76: (ns/day) (hour/ns) -76: Performance: 2278.326 0.011 +76: Performance: 2079.876 0.012 +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (819 ms) +76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (833 ms) -76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -243960,14 +244085,6 @@ 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 3 notes -76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -243976,7 +244093,15 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: 76: This run will generate roughly 0 Mb of data +76: +76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -243992,9 +244117,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.8 +76: Time: 0.001 0.001 95.3 76: (ns/day) (hour/ns) -76: Performance: 1779.490 0.013 +76: Performance: 1542.848 0.016 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -244045,9 +244170,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.1 +76: Time: 0.001 0.001 95.9 76: (ns/day) (hour/ns) -76: Performance: 2105.466 0.011 +76: Performance: 2232.908 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -244066,16 +244191,6 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm -76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: -76: This run will generate roughly 0 Mb of data 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -244093,6 +244208,16 @@ 76: 76: 76: There were 4 notes +76: +76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: +76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -244108,9 +244233,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.6 +76: Time: 0.001 0.001 95.1 76: (ns/day) (hour/ns) -76: Performance: 2309.068 0.010 +76: Performance: 1996.951 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -244146,6 +244271,8 @@ 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 76: COM removal frequency is set to (5). 76: Other settings require a global communication frequency of 4. @@ -244155,8 +244282,6 @@ 76: 76: 76: There were 4 notes -76: -76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -244172,9 +244297,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.3 +76: Time: 0.001 0.001 93.2 76: (ns/day) (hour/ns) -76: Performance: 2194.725 0.011 +76: Performance: 1939.734 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 76: @@ -244196,12 +244321,22 @@ 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: +76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 76: COM removal frequency is set to (5). 76: Other settings require a global communication frequency of 4. @@ -244211,16 +244346,6 @@ 76: 76: 76: There were 4 notes -76: -76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm -76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: -76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -244236,9 +244361,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.6 +76: Time: 0.001 0.001 95.7 76: (ns/day) (hour/ns) -76: Performance: 2193.944 0.011 +76: Performance: 1906.714 0.013 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 76: @@ -244258,7 +244383,15 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' +76: 76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -244266,6 +244399,8 @@ 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 76: COM removal frequency is set to (5). 76: Other settings require a global communication frequency of 4. @@ -244275,16 +244410,6 @@ 76: 76: 76: There were 4 notes -76: -76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm -76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: -76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -244300,12 +244425,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.2 +76: Time: 0.001 0.001 96.1 76: (ns/day) (hour/ns) -76: Performance: 2264.924 0.011 +76: Performance: 2052.163 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (831 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (842 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -244331,6 +244456,8 @@ 76: 76: 76: +76: There were 3 notes +76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -244340,8 +244467,6 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: -76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -244357,9 +244482,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.5 +76: Time: 0.001 0.001 96.0 76: (ns/day) (hour/ns) -76: Performance: 1670.896 0.014 +76: Performance: 1643.702 0.015 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -244410,9 +244535,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.7 +76: Time: 0.001 0.001 95.9 76: (ns/day) (hour/ns) -76: Performance: 1986.647 0.012 +76: Performance: 1781.548 0.013 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -244465,9 +244590,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.9 +76: Time: 0.001 0.001 93.8 76: (ns/day) (hour/ns) -76: Performance: 2184.608 0.011 +76: Performance: 2010.638 0.012 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -244489,6 +244614,12 @@ 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -244499,12 +244630,6 @@ 76: 76: This run will generate roughly 0 Mb of data 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: 76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 @@ -244521,9 +244646,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.4 +76: Time: 0.001 0.001 95.5 76: (ns/day) (hour/ns) -76: Performance: 2169.223 0.011 +76: Performance: 1878.803 0.013 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 76: @@ -244577,9 +244702,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.1 +76: Time: 0.001 0.001 95.0 76: (ns/day) (hour/ns) -76: Performance: 2094.728 0.011 +76: Performance: 1854.483 0.013 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 76: @@ -244599,6 +244724,7 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: @@ -244607,7 +244733,6 @@ 76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -244615,9 +244740,9 @@ 76: 76: 76: -76: There were 3 notes -76: 76: This run will generate roughly 0 Mb of data +76: +76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -244633,12 +244758,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 95.1 +76: Time: 0.001 0.001 95.6 76: (ns/day) (hour/ns) -76: Performance: 2134.648 0.011 +76: Performance: 2128.747 0.011 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (829 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (813 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -244663,6 +244788,14 @@ 76: determining the Verlet buffer size 76: 76: +76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: +76: There were 4 notes +76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm @@ -244672,14 +244805,6 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: -76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 4 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -244694,9 +244819,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 97.2 +76: Time: 0.001 0.001 97.5 76: (ns/day) (hour/ns) -76: Performance: 1397.911 0.017 +76: Performance: 1195.767 0.020 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -244734,9 +244859,9 @@ 76: 76: 76: -76: There were 4 notes -76: 76: This run will generate roughly 0 Mb of data +76: +76: There were 4 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -244751,9 +244876,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.8 +76: Time: 0.001 0.001 97.3 76: (ns/day) (hour/ns) -76: Performance: 1668.633 0.014 +76: Performance: 1485.196 0.016 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -244779,6 +244904,16 @@ 76: determining the Verlet buffer size 76: 76: +76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: +76: This run will generate roughly 0 Mb of data +76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. @@ -244794,16 +244929,6 @@ 76: 76: 76: There were 5 notes -76: -76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm -76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: -76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -244818,9 +244943,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.2 +76: Time: 0.001 0.001 97.2 76: (ns/day) (hour/ns) -76: Performance: 1771.304 0.014 +76: Performance: 1378.517 0.017 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -244888,7 +245013,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 96.9 76: (ns/day) (hour/ns) -76: Performance: 1674.529 0.014 +76: Performance: 1650.306 0.015 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 76: @@ -244908,6 +245033,16 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: +76: This run will generate roughly 0 Mb of data 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -244930,16 +245065,6 @@ 76: 76: 76: There were 5 notes -76: -76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm -76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: -76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -244954,9 +245079,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.8 +76: Time: 0.001 0.001 97.1 76: (ns/day) (hour/ns) -76: Performance: 1604.739 0.015 +76: Performance: 1477.361 0.016 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 76: @@ -244997,6 +245122,8 @@ 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 76: COM removal frequency is set to (5). 76: Other settings require a global communication frequency of 4. @@ -245006,8 +245133,6 @@ 76: 76: 76: There were 5 notes -76: -76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -245022,12 +245147,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 97.1 +76: Time: 0.001 0.001 96.8 76: (ns/day) (hour/ns) -76: Performance: 1697.601 0.014 +76: Performance: 1499.658 0.016 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (830 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (821 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -245047,6 +245172,12 @@ 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -245055,15 +245186,9 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: +76: This run will generate roughly 0 Mb of data 76: 76: There were 3 notes -76: -76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -245079,9 +245204,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.7 +76: Time: 0.001 0.001 97.1 76: (ns/day) (hour/ns) -76: Performance: 1412.009 0.017 +76: Performance: 1439.727 0.017 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -245100,14 +245225,6 @@ 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 3 notes -76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -245116,7 +245233,15 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: 76: This run will generate roughly 0 Mb of data +76: +76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -245132,9 +245257,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.3 +76: Time: 0.001 0.001 96.9 76: (ns/day) (hour/ns) -76: Performance: 1622.490 0.015 +76: Performance: 1544.396 0.016 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -245153,6 +245278,7 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: @@ -245162,14 +245288,13 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: +76: This run will generate roughly 0 Mb of data 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 76: COM removal frequency is set to (5). @@ -245195,9 +245320,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.0 +76: Time: 0.001 0.001 95.3 76: (ns/day) (hour/ns) -76: Performance: 1766.732 0.014 +76: Performance: 1692.006 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -245217,6 +245342,7 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: @@ -245226,14 +245352,13 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: +76: This run will generate roughly 0 Mb of data 76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 76: COM removal frequency is set to (5). @@ -245259,9 +245384,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.0 +76: Time: 0.001 0.001 96.8 76: (ns/day) (hour/ns) -76: Performance: 1596.009 0.015 +76: Performance: 1745.211 0.014 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 76: @@ -245281,6 +245406,7 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: @@ -245290,9 +245416,6 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. @@ -245308,6 +245431,8 @@ 76: 76: 76: There were 4 notes +76: +76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -245323,9 +245448,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.8 +76: Time: 0.001 0.001 96.7 76: (ns/day) (hour/ns) -76: Performance: 1689.686 0.014 +76: Performance: 1836.243 0.013 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 76: @@ -245345,7 +245470,15 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' +76: 76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -245353,6 +245486,8 @@ 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 76: COM removal frequency is set to (5). 76: Other settings require a global communication frequency of 2. @@ -245362,16 +245497,6 @@ 76: 76: 76: There were 4 notes -76: -76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm -76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: -76: This run will generate roughly 0 Mb of data 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -245387,12 +245512,12 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.7 +76: Time: 0.001 0.001 97.1 76: (ns/day) (hour/ns) -76: Performance: 1615.682 0.015 +76: Performance: 1584.515 0.015 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (823 ms) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (792 ms) 76: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -245446,7 +245571,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.001 0.001 97.1 76: (ns/day) (hour/ns) -76: Performance: 1338.677 0.018 +76: Performance: 1273.113 0.019 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 76: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -245463,6 +245588,7 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: @@ -245472,15 +245598,14 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 @@ -245497,9 +245622,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.0 +76: Time: 0.001 0.001 96.5 76: (ns/day) (hour/ns) -76: Performance: 1533.630 0.016 +76: Performance: 1510.320 0.016 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -245526,6 +245651,8 @@ 76: 76: 76: +76: There were 3 notes +76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -245535,8 +245662,6 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: -76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -245552,9 +245677,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.3 +76: Time: 0.001 0.001 96.7 76: (ns/day) (hour/ns) -76: Performance: 1673.165 0.014 +76: Performance: 1626.774 0.015 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -245574,7 +245699,6 @@ 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: @@ -245585,6 +245709,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -245608,9 +245733,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 94.8 +76: Time: 0.001 0.001 96.7 76: (ns/day) (hour/ns) -76: Performance: 1531.724 0.016 +76: Performance: 1570.378 0.015 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 76: @@ -245632,6 +245757,11 @@ 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: +76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +76: +76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. @@ -245639,11 +245769,6 @@ 76: 76: 76: There were 3 notes -76: -76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -245664,9 +245789,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.4 +76: Time: 0.001 0.001 96.7 76: (ns/day) (hour/ns) -76: Performance: 1534.394 0.016 +76: Performance: 1521.510 0.016 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 76: @@ -245694,8 +245819,6 @@ 76: 76: 76: -76: There were 3 notes -76: 76: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -245705,6 +245828,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data +76: +76: There were 3 notes 76: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 76: @@ -245720,18 +245845,18 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 96.6 +76: Time: 0.001 0.001 97.1 76: (ns/day) (hour/ns) -76: Performance: 1547.499 0.016 +76: Performance: 1573.185 0.015 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (826 ms) -76: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (8392 ms total) +76: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (789 ms) +76: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (8099 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 10 tests from 1 test suite ran. (8409 ms total) +76: [==========] 10 tests from 1 test suite ran. (8107 ms total) 76: [ PASSED ] 10 tests. -76/81 Test #76: MdrunMpiCoordinationConstraintsTestsOneRank .... Passed 8.57 sec +76/81 Test #76: MdrunMpiCoordinationConstraintsTestsOneRank .... Passed 8.25 sec test 77 Start 77: MdrunMpiCoordinationConstraintsTestsTwoRanks @@ -245752,8 +245877,8 @@ 77: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: Setting nstcalcenergy (100) equal to nstenergy (1) 77: -77: Generated 330891 of the 330891 non-bonded parameter combinations 77: Generating 1-4 interactions: fudge = 0.5 +77: Generated 330891 of the 330891 non-bonded parameter combinations 77: 77: Generated 330891 of the 330891 1-4 parameter combinations 77: @@ -245767,21 +245892,21 @@ 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 77: -77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 4 notes -77: 77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 77: 77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: 77: This run will generate roughly 0 Mb of data +77: +77: There were 4 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 2 MPI processes @@ -245798,18 +245923,22 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.8%. -77: The balanceable part of the MD step is 58%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.5%. +77: Average load imbalance: 0.6%. +77: The balanceable part of the MD step is 56%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.3%. 77: 77: -77: NOTE: 27 % of the run time was spent communicating energies, +77: NOTE: 11 % of the run time was spent in domain decomposition, +77: 3 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) +77: +77: NOTE: 24 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 191.3 +77: Time: 0.002 0.001 192.8 77: (ns/day) (hour/ns) -77: Performance: 1269.048 0.019 +77: Performance: 1159.859 0.021 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -245826,21 +245955,13 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: NVE simulation: will use the initial temperature of 398.997 K for 77: determining the Verlet buffer size 77: -77: -77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 4 notes -77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm @@ -245849,7 +245970,15 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: 77: This run will generate roughly 0 Mb of data +77: +77: There were 4 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 2 MPI processes @@ -245866,27 +245995,27 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.4%. -77: The balanceable part of the MD step is 57%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.8%. +77: Average load imbalance: 1.2%. +77: The balanceable part of the MD step is 53%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.6%. 77: 77: -77: NOTE: 10 % of the run time was spent in domain decomposition, -77: 4 % of the run time was spent in pair search, +77: NOTE: 11 % of the run time was spent in domain decomposition, +77: 3 % of the run time was spent in pair search, 77: you might want to increase nstlist (this has no effect on accuracy) 77: -77: NOTE: 27 % of the run time was spent communicating energies, +77: NOTE: 26 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.4 +77: Time: 0.002 0.001 191.4 77: (ns/day) (hour/ns) -77: Performance: 1564.397 0.015 +77: Performance: 1348.346 0.018 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -245909,12 +246038,22 @@ 77: determining the Verlet buffer size 77: 77: +77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +77: +77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm +77: +77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm +77: +77: Note that mdrun will redetermine rlist based on the actual pair-list setup +77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. 77: 77: 77: +77: This run will generate roughly 0 Mb of data +77: 77: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: COM removal frequency is set to (5). 77: Other settings require a global communication frequency of 4. @@ -245924,16 +246063,6 @@ 77: 77: 77: There were 5 notes -77: -77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -77: -77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm -77: -77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm -77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: -77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 2 MPI processes @@ -245950,27 +246079,23 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 2.4%. -77: The balanceable part of the MD step is 48%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.1%. -77: +77: Average load imbalance: 2.1%. +77: The balanceable part of the MD step is 50%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 1.0%. 77: -77: NOTE: 12 % of the run time was spent in domain decomposition, -77: 4 % of the run time was spent in pair search, -77: you might want to increase nstlist (this has no effect on accuracy) 77: -77: NOTE: 26 % of the run time was spent communicating energies, +77: NOTE: 30 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.2 +77: Time: 0.002 0.001 189.9 77: (ns/day) (hour/ns) -77: Performance: 1757.408 0.014 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +77: Performance: 1629.787 0.015 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -77: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -245987,6 +246112,14 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: +77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +77: +77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm +77: +77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm +77: +77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -246010,14 +246143,6 @@ 77: 77: There were 5 notes 77: -77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -77: -77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm -77: -77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm -77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: 77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used @@ -246028,32 +246153,32 @@ 77: Using 1 OpenMP thread per MPI process 77: 77: starting mdrun 'spc2' +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: 16 steps, 0.0 ps. 77: 77: Writing final coordinates. 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.6%. -77: The balanceable part of the MD step is 48%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.8%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 4.4%. +77: The balanceable part of the MD step is 49%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 2.1%. 77: 77: -77: NOTE: 10 % of the run time was spent in domain decomposition, -77: 4 % of the run time was spent in pair search, +77: NOTE: 15 % of the run time was spent in domain decomposition, +77: 3 % of the run time was spent in pair search, 77: you might want to increase nstlist (this has no effect on accuracy) 77: -77: NOTE: 30 % of the run time was spent communicating energies, +77: NOTE: 29 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.1 +77: Time: 0.002 0.001 190.5 77: (ns/day) (hour/ns) -77: Performance: 1784.903 0.013 +77: Performance: 1544.589 0.016 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -246072,16 +246197,6 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' -77: -77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -77: -77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm -77: -77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm -77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: -77: This run will generate roughly 0 Mb of data 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -246104,6 +246219,16 @@ 77: 77: 77: There were 5 notes +77: +77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +77: +77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm +77: +77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm +77: +77: Note that mdrun will redetermine rlist based on the actual pair-list setup +77: +77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 2 MPI processes @@ -246120,22 +246245,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 3.4%. -77: The balanceable part of the MD step is 48%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.6%. -77: +77: Average load imbalance: 3.0%. +77: The balanceable part of the MD step is 51%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 1.5%. 77: -77: NOTE: 10 % of the run time was spent in domain decomposition, -77: 4 % of the run time was spent in pair search, -77: you might want to increase nstlist (this has no effect on accuracy) 77: -77: NOTE: 30 % of the run time was spent communicating energies, +77: NOTE: 29 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.2 +77: Time: 0.002 0.001 187.7 77: (ns/day) (hour/ns) -77: Performance: 1772.578 0.014 +77: Performance: 1563.602 0.015 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -246157,15 +246278,20 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: NVE simulation: will use the initial temperature of 398.997 K for 77: determining the Verlet buffer size 77: -77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 77: +77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm +77: +77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm +77: +77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -246173,6 +246299,8 @@ 77: 77: 77: +77: This run will generate roughly 0 Mb of data +77: 77: NOTE 5 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: COM removal frequency is set to (5). 77: Other settings require a global communication frequency of 4. @@ -246182,13 +246310,6 @@ 77: 77: 77: There were 5 notes -77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm -77: -77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm -77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: -77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 2 MPI processes @@ -246205,27 +246326,23 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 2.7%. -77: The balanceable part of the MD step is 47%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.3%. -77: +77: Average load imbalance: 0.9%. +77: The balanceable part of the MD step is 48%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.4%. 77: -77: NOTE: 10 % of the run time was spent in domain decomposition, -77: 4 % of the run time was spent in pair search, -77: you might want to increase nstlist (this has no effect on accuracy) 77: 77: NOTE: 30 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.4 +77: Time: 0.002 0.001 188.2 77: (ns/day) (hour/ns) -77: Performance: 1737.336 0.014 +77: Performance: 1794.261 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (877 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (820 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -246258,13 +246375,13 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: -77: This run will generate roughly 0 Mb of data 77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. 77: 77: +77: This run will generate roughly 0 Mb of data 77: 77: There were 4 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -246283,18 +246400,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.3%. +77: Average load imbalance: 0.4%. 77: The balanceable part of the MD step is 60%, load imbalance is computed from this. 77: Part of the total run time spent waiting due to load imbalance: 0.2%. 77: 77: -77: NOTE: 26 % of the run time was spent communicating energies, +77: NOTE: 25 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 191.7 +77: Time: 0.002 0.001 192.4 77: (ns/day) (hour/ns) -77: Performance: 1193.914 0.020 +77: Performance: 1187.699 0.020 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -246318,14 +246435,6 @@ 77: determining the Verlet buffer size 77: 77: -77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 4 notes -77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm @@ -246335,6 +246444,14 @@ 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: 77: This run will generate roughly 0 Mb of data +77: +77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: +77: There were 4 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 2 MPI processes @@ -246351,27 +246468,27 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 2.3%. -77: The balanceable part of the MD step is 55%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.2%. +77: Average load imbalance: 1.0%. +77: The balanceable part of the MD step is 57%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.6%. 77: 77: -77: NOTE: 10 % of the run time was spent in domain decomposition, -77: 4 % of the run time was spent in pair search, +77: NOTE: 11 % of the run time was spent in domain decomposition, +77: 3 % of the run time was spent in pair search, 77: you might want to increase nstlist (this has no effect on accuracy) 77: -77: NOTE: 25 % of the run time was spent communicating energies, +77: NOTE: 26 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.0 +77: Time: 0.002 0.001 190.4 77: (ns/day) (hour/ns) -77: Performance: 1403.005 0.017 +77: Performance: 1387.677 0.017 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +77: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -246387,21 +246504,13 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 77: NVE simulation: will use the initial temperature of 398.997 K for 77: determining the Verlet buffer size 77: -77: -77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 4 notes -77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm @@ -246410,7 +246519,15 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: 77: This run will generate roughly 0 Mb of data +77: +77: There were 4 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 2 MPI processes @@ -246427,12 +246544,12 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.8%. -77: The balanceable part of the MD step is 53%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.9%. +77: Average load imbalance: 1.4%. +77: The balanceable part of the MD step is 52%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.7%. 77: 77: -77: NOTE: 10 % of the run time was spent in domain decomposition, +77: NOTE: 11 % of the run time was spent in domain decomposition, 77: 4 % of the run time was spent in pair search, 77: you might want to increase nstlist (this has no effect on accuracy) 77: @@ -246440,14 +246557,14 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.7 +77: Time: 0.002 0.001 185.2 77: (ns/day) (hour/ns) -77: Performance: 1698.771 0.014 +77: Performance: 1554.724 0.015 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +77: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -246471,14 +246588,6 @@ 77: determining the Verlet buffer size 77: 77: -77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 4 notes -77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm @@ -246488,6 +246597,14 @@ 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: 77: This run will generate roughly 0 Mb of data +77: +77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: +77: There were 4 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 2 MPI processes @@ -246504,21 +246621,25 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.6%. +77: Average load imbalance: 1.4%. 77: The balanceable part of the MD step is 52%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.8%. +77: Part of the total run time spent waiting due to load imbalance: 0.7%. +77: 77: +77: NOTE: 10 % of the run time was spent in domain decomposition, +77: 4 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) 77: -77: NOTE: 32 % of the run time was spent communicating energies, +77: NOTE: 33 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.7 +77: Time: 0.002 0.001 188.0 77: (ns/day) (hour/ns) -77: Performance: 1604.321 0.015 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +77: Performance: 1552.178 0.015 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -246544,14 +246665,6 @@ 77: determining the Verlet buffer size 77: 77: -77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 4 notes -77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm @@ -246561,6 +246674,14 @@ 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: 77: This run will generate roughly 0 Mb of data +77: +77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: +77: There were 4 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 2 MPI processes @@ -246577,18 +246698,22 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 2.0%. -77: The balanceable part of the MD step is 52%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.0%. +77: Average load imbalance: 1.6%. +77: The balanceable part of the MD step is 47%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.8%. +77: 77: +77: NOTE: 11 % of the run time was spent in domain decomposition, +77: 3 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) 77: 77: NOTE: 31 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.8 +77: Time: 0.002 0.001 186.5 77: (ns/day) (hour/ns) -77: Performance: 1631.081 0.015 +77: Performance: 1414.440 0.017 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file @@ -246610,21 +246735,23 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: +77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +77: 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 77: NVE simulation: will use the initial temperature of 398.997 K for 77: determining the Verlet buffer size 77: -77: -77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -77: 77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 77: 77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: This run will generate roughly 0 Mb of data +77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. @@ -246632,8 +246759,6 @@ 77: 77: 77: There were 4 notes -77: -77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 2 MPI processes @@ -246650,23 +246775,27 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.6%. -77: The balanceable part of the MD step is 52%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.8%. +77: Average load imbalance: 0.2%. +77: The balanceable part of the MD step is 48%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.1%. 77: 77: -77: NOTE: 32 % of the run time was spent communicating energies, +77: NOTE: 11 % of the run time was spent in domain decomposition, +77: 3 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) +77: +77: NOTE: 31 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.8 +77: Time: 0.002 0.001 188.5 77: (ns/day) (hour/ns) -77: Performance: 1662.105 0.014 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +77: Performance: 1449.893 0.017 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (831 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (810 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -246700,9 +246829,9 @@ 77: 77: 77: -77: There were 3 notes -77: 77: This run will generate roughly 0 Mb of data +77: +77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -246717,13 +246846,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 7 % of the run time was spent communicating energies, +77: NOTE: 13 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 191.3 +77: Time: 0.002 0.001 190.6 77: (ns/day) (hour/ns) -77: Performance: 1329.864 0.018 +77: Performance: 1297.513 0.018 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -246740,16 +246869,8 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes 77: +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -246758,7 +246879,15 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: 77: This run will generate roughly 0 Mb of data +77: +77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -246773,18 +246902,18 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 8 % of the run time was spent communicating energies, +77: NOTE: 9 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.6 +77: Time: 0.002 0.001 190.3 77: (ns/day) (hour/ns) -77: Performance: 1577.617 0.015 +77: Performance: 1469.432 0.016 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -246801,6 +246930,7 @@ 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -246809,15 +246939,14 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: -77: This run will generate roughly 0 Mb of data -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. 77: 77: 77: +77: This run will generate roughly 0 Mb of data +77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 77: COM removal frequency is set to (5). 77: Other settings require a global communication frequency of 2. @@ -246827,6 +246956,7 @@ 77: 77: 77: There were 4 notes +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -246841,18 +246971,17 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 8 % of the run time was spent communicating energies, +77: NOTE: 9 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.1 +77: Time: 0.001 0.001 189.1 77: (ns/day) (hour/ns) -77: Performance: 1762.688 0.014 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +77: Performance: 1906.124 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +77: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -246869,14 +246998,8 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: 77: +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -246885,6 +247008,12 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: 77: This run will generate roughly 0 Mb of data 77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -246914,12 +247043,12 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.7 +77: Time: 0.002 0.001 189.3 77: (ns/day) (hour/ns) -77: Performance: 1659.643 0.014 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +77: Performance: 1597.457 0.015 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -246938,6 +247067,7 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: @@ -246947,14 +247077,13 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: -77: This run will generate roughly 0 Mb of data -77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. 77: 77: +77: This run will generate roughly 0 Mb of data 77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 77: COM removal frequency is set to (5). @@ -246979,16 +247108,16 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 8 % of the run time was spent communicating energies, +77: NOTE: 6 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.8 +77: Time: 0.002 0.001 190.9 77: (ns/day) (hour/ns) -77: Performance: 1558.855 0.015 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +77: Performance: 1326.428 0.018 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -247008,6 +247137,7 @@ 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -247015,7 +247145,6 @@ 77: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -247023,6 +247152,8 @@ 77: 77: 77: +77: This run will generate roughly 0 Mb of data +77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 77: COM removal frequency is set to (5). 77: Other settings require a global communication frequency of 2. @@ -247032,8 +247163,6 @@ 77: 77: 77: There were 4 notes -77: -77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -247047,19 +247176,19 @@ 77: 16 steps, 0.0 ps. 77: 77: Writing final coordinates. +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 77: -77: NOTE: 8 % of the run time was spent communicating energies, +77: NOTE: 9 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.8 +77: Time: 0.002 0.001 185.9 77: (ns/day) (hour/ns) -77: Performance: 1665.250 0.014 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +77: Performance: 1543.235 0.016 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (802 ms) 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (831 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -247077,6 +247206,7 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: @@ -247085,17 +247215,16 @@ 77: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: Number of degrees of freedom in T-Coupling group System is 27.00 +77: 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. 77: 77: +77: This run will generate roughly 0 Mb of data 77: 77: There were 3 notes -77: -77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -247116,7 +247245,7 @@ 77: Core t (s) Wall t (s) (%) 77: Time: 0.002 0.001 191.0 77: (ns/day) (hour/ns) -77: Performance: 1307.010 0.018 +77: Performance: 1256.239 0.019 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -247133,6 +247262,7 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: @@ -247142,14 +247272,13 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: -77: This run will generate roughly 0 Mb of data -77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. 77: 77: +77: This run will generate roughly 0 Mb of data 77: 77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -247166,18 +247295,18 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 8 % of the run time was spent communicating energies, +77: NOTE: 7 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.7 +77: Time: 0.002 0.001 188.9 77: (ns/day) (hour/ns) -77: Performance: 1571.380 0.015 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +77: Performance: 1505.154 0.016 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -247194,6 +247323,7 @@ 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -247202,15 +247332,14 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: -77: This run will generate roughly 0 Mb of data -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. 77: 77: 77: +77: This run will generate roughly 0 Mb of data +77: 77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 @@ -247226,18 +247355,18 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 9 % of the run time was spent communicating energies, +77: NOTE: 8 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.5 +77: Time: 0.002 0.001 188.7 77: (ns/day) (hour/ns) -77: Performance: 1682.533 0.014 +77: Performance: 1680.697 0.014 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +77: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -247254,16 +247383,8 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes 77: +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -247272,7 +247393,15 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: 77: This run will generate roughly 0 Mb of data +77: +77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -247286,18 +247415,18 @@ 77: 16 steps, 0.0 ps. 77: 77: Writing final coordinates. +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 77: -77: NOTE: 8 % of the run time was spent communicating energies, +77: NOTE: 7 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.2 +77: Time: 0.002 0.001 188.2 77: (ns/day) (hour/ns) -77: Performance: 1597.872 0.015 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +77: Performance: 1591.679 0.015 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -247317,14 +247446,6 @@ 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes -77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -247333,7 +247454,15 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: 77: This run will generate roughly 0 Mb of data +77: +77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -247347,17 +247476,17 @@ 77: 16 steps, 0.0 ps. 77: 77: Writing final coordinates. +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 77: -77: NOTE: 8 % of the run time was spent communicating energies, +77: NOTE: 7 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.0 +77: Time: 0.002 0.001 184.2 77: (ns/day) (hour/ns) -77: Performance: 1660.314 0.014 +77: Performance: 1618.653 0.015 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -247376,16 +247505,8 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes 77: +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -247394,7 +247515,15 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: 77: This run will generate roughly 0 Mb of data +77: +77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -247413,14 +247542,14 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.1 +77: Time: 0.002 0.001 187.4 77: (ns/day) (hour/ns) -77: Performance: 1584.107 0.015 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +77: Performance: 1475.415 0.016 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (829 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (803 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -247438,16 +247567,8 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes 77: +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -247456,7 +247577,15 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: 77: This run will generate roughly 0 Mb of data +77: +77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -247471,13 +247600,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 6 % of the run time was spent communicating energies, +77: NOTE: 7 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 191.0 +77: Time: 0.002 0.001 188.3 77: (ns/day) (hour/ns) -77: Performance: 1298.060 0.018 +77: Performance: 1331.157 0.018 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -247496,14 +247625,6 @@ 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes -77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -247512,7 +247633,15 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: 77: This run will generate roughly 0 Mb of data +77: +77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -247527,18 +247656,18 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 7 % of the run time was spent communicating energies, +77: NOTE: 8 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.3 +77: Time: 0.002 0.001 189.6 77: (ns/day) (hour/ns) -77: Performance: 1483.587 0.016 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +77: Performance: 1522.074 0.016 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -247554,7 +247683,6 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' -77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: @@ -247562,9 +247690,9 @@ 77: 77: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 77: +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: -77: This run will generate roughly 0 Mb of data 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -247573,10 +247701,13 @@ 77: 77: 77: There were 3 notes +77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: -77: Using 2 MPI processes +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Using 2 MPI processes 77: 77: Non-default thread affinity set, disabling internal thread affinity 77: @@ -247587,18 +247718,16 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 8 % of the run time was spent communicating energies, +77: NOTE: 9 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 189.2 +77: Time: 0.001 0.001 188.6 77: (ns/day) (hour/ns) -77: Performance: 1685.525 0.014 +77: Performance: 1889.753 0.013 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -247616,6 +247745,7 @@ 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -247624,14 +247754,13 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: -77: This run will generate roughly 0 Mb of data -77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. 77: 77: +77: This run will generate roughly 0 Mb of data 77: 77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -247648,16 +247777,16 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 8 % of the run time was spent communicating energies, +77: NOTE: 9 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) 77: Time: 0.002 0.001 188.9 77: (ns/day) (hour/ns) -77: Performance: 1684.143 0.014 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +77: Performance: 1558.263 0.015 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -247676,15 +247805,6 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: @@ -247695,6 +247815,15 @@ 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: 77: This run will generate roughly 0 Mb of data +77: Number of degrees of freedom in T-Coupling group System is 27.00 +77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: +77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -247708,18 +247837,18 @@ 77: 16 steps, 0.0 ps. 77: 77: Writing final coordinates. +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 77: -77: NOTE: 8 % of the run time was spent communicating energies, +77: NOTE: 9 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.6 +77: Time: 0.002 0.001 187.2 77: (ns/day) (hour/ns) -77: Performance: 1653.407 0.015 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +77: Performance: 1505.337 0.016 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -247737,6 +247866,7 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: @@ -247747,7 +247877,6 @@ 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: 77: This run will generate roughly 0 Mb of data -77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -247774,14 +247903,14 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 188.7 +77: Time: 0.002 0.001 187.0 77: (ns/day) (hour/ns) -77: Performance: 1623.773 0.015 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +77: Performance: 1591.679 0.015 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (829 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (805 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -247799,6 +247928,7 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: @@ -247808,14 +247938,13 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: -77: This run will generate roughly 0 Mb of data -77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. 77: 77: +77: This run will generate roughly 0 Mb of data 77: 77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -247836,9 +247965,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 192.3 +77: Time: 0.002 0.001 192.1 77: (ns/day) (hour/ns) -77: Performance: 1276.807 0.019 +77: Performance: 1348.937 0.018 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -247855,6 +247984,7 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: @@ -247865,7 +247995,6 @@ 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: 77: This run will generate roughly 0 Mb of data -77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -247892,14 +248021,14 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 191.7 +77: Time: 0.003 0.001 192.5 77: (ns/day) (hour/ns) -77: Performance: 1496.743 0.016 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +77: Performance: 1125.325 0.021 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +77: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +77: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -247915,6 +248044,7 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: @@ -247925,7 +248055,6 @@ 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: 77: This run will generate roughly 0 Mb of data -77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -247956,18 +248085,18 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 7 % of the run time was spent communicating energies, +77: NOTE: 10 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.9 +77: Time: 0.002 0.001 186.0 77: (ns/day) (hour/ns) -77: Performance: 1562.611 0.015 +77: Performance: 1352.639 0.018 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -247984,14 +248113,8 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: 77: +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -248000,6 +248123,12 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: 77: This run will generate roughly 0 Mb of data 77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -248026,13 +248155,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.3 +77: Time: 0.002 0.001 188.9 77: (ns/day) (hour/ns) -77: Performance: 1705.355 0.014 +77: Performance: 1683.912 0.014 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -248044,19 +248172,13 @@ 77: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 77: setting nstcomm equal to nstcalcenergy for less overhead 77: +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 77: Generated 330891 of the 330891 non-bonded parameter combinations 77: Generating 1-4 interactions: fudge = 0.5 77: 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: @@ -248064,9 +248186,13 @@ 77: 77: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup +77: Number of degrees of freedom in T-Coupling group System is 27.00 +77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: 77: -77: This run will generate roughly 0 Mb of data 77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 77: COM removal frequency is set to (5). @@ -248077,6 +248203,9 @@ 77: 77: 77: There were 4 notes +77: Note that mdrun will redetermine rlist based on the actual pair-list setup +77: +77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -248092,12 +248221,12 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.1 +77: Time: 0.003 0.002 193.6 77: (ns/day) (hour/ns) -77: Performance: 1684.834 0.014 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +77: Performance: 913.357 0.026 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -248158,15 +248287,15 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.1 +77: Time: 0.002 0.001 190.8 77: (ns/day) (hour/ns) -77: Performance: 1656.074 0.014 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +77: Performance: 1615.046 0.015 +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (836 ms) +77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (832 ms) -77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -248185,14 +248314,6 @@ 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes -77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -248201,7 +248322,15 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: 77: This run will generate roughly 0 Mb of data +77: +77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -248216,13 +248345,13 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 6 % of the run time was spent communicating energies, +77: NOTE: 7 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 192.2 +77: Time: 0.002 0.001 191.5 77: (ns/day) (hour/ns) -77: Performance: 1254.831 0.019 +77: Performance: 1252.917 0.019 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -248241,14 +248370,6 @@ 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes -77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -248257,7 +248378,15 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: 77: This run will generate roughly 0 Mb of data +77: +77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -248276,14 +248405,14 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 191.2 +77: Time: 0.002 0.001 190.8 77: (ns/day) (hour/ns) -77: Performance: 1430.534 0.017 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +77: Performance: 1394.273 0.017 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -248300,6 +248429,7 @@ 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -248308,15 +248438,14 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: -77: This run will generate roughly 0 Mb of data -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. 77: 77: 77: +77: This run will generate roughly 0 Mb of data +77: 77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 @@ -248327,23 +248456,23 @@ 77: 77: Using 1 OpenMP thread per MPI process 77: -77: starting mdrun 'spc2' +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 starting mdrun 'spc2' 77: 16 steps, 0.0 ps. 77: 77: Writing final coordinates. 77: -77: NOTE: 7 % of the run time was spent communicating energies, +77: NOTE: 9 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.6 +77: Time: 0.002 0.001 190.1 77: (ns/day) (hour/ns) -77: Performance: 1502.401 0.016 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +77: Performance: 1573.587 0.015 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -248360,6 +248489,15 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: Number of degrees of freedom in T-Coupling group System is 27.00 +77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: +77: There were 3 notes 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: @@ -248370,15 +248508,6 @@ 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: 77: This run will generate roughly 0 Mb of data -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -248397,12 +248526,12 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 187.0 +77: Time: 0.002 0.001 190.1 77: (ns/day) (hour/ns) -77: Performance: 1489.685 0.016 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +77: Performance: 1436.706 0.017 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -248423,14 +248552,6 @@ 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes -77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -248439,7 +248560,15 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: 77: This run will generate roughly 0 Mb of data +77: +77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -248458,12 +248587,12 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.5 +77: Time: 0.002 0.001 191.7 77: (ns/day) (hour/ns) -77: Performance: 1518.323 0.016 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +77: Performance: 1399.340 0.017 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -248515,18 +248644,18 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 7 % of the run time was spent communicating energies, +77: NOTE: 6 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 190.7 +77: Time: 0.002 0.001 190.6 77: (ns/day) (hour/ns) -77: Performance: 1526.978 0.016 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +77: Performance: 1417.858 0.017 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (836 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (837 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -248584,18 +248713,18 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.5%. +77: Average load imbalance: 0.8%. 77: The balanceable part of the MD step is 63%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.3%. +77: Part of the total run time spent waiting due to load imbalance: 0.5%. 77: 77: 77: NOTE: 9 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.002 187.9 +77: Time: 0.003 0.002 187.1 77: (ns/day) (hour/ns) -77: Performance: 894.265 0.027 +77: Performance: 877.953 0.027 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -248652,23 +248781,23 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.5%. -77: The balanceable part of the MD step is 66%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.3%. +77: Average load imbalance: 0.6%. +77: The balanceable part of the MD step is 67%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.4%. 77: 77: -77: NOTE: 10 % of the run time was spent communicating energies, +77: NOTE: 11 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 187.2 +77: Time: 0.003 0.002 187.6 77: (ns/day) (hour/ns) -77: Performance: 1009.851 0.024 +77: Performance: 948.002 0.025 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +77: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +77: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -248691,6 +248820,16 @@ 77: determining the Verlet buffer size 77: 77: +77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +77: +77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm +77: +77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm +77: +77: Note that mdrun will redetermine rlist based on the actual pair-list setup +77: +77: This run will generate roughly 0 Mb of data +77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. @@ -248706,16 +248845,6 @@ 77: 77: 77: There were 5 notes -77: -77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -77: -77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm -77: -77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm -77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: -77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 2 MPI processes @@ -248732,23 +248861,23 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.8%. -77: The balanceable part of the MD step is 58%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.1%. +77: Average load imbalance: 1.1%. +77: The balanceable part of the MD step is 60%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 0.7%. 77: 77: 77: NOTE: 6 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 185.1 +77: Time: 0.002 0.001 184.8 77: (ns/day) (hour/ns) -77: Performance: 1147.011 0.021 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +77: Performance: 1207.723 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -248772,6 +248901,16 @@ 77: determining the Verlet buffer size 77: 77: +77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +77: +77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm +77: +77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm +77: +77: Note that mdrun will redetermine rlist based on the actual pair-list setup +77: +77: This run will generate roughly 0 Mb of data +77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. @@ -248787,16 +248926,6 @@ 77: 77: 77: There were 5 notes -77: -77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -77: -77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm -77: -77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm -77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: -77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 2 MPI processes @@ -248813,21 +248942,21 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.0%. -77: The balanceable part of the MD step is 57%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.6%. +77: Average load imbalance: 2.3%. +77: The balanceable part of the MD step is 56%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 1.3%. 77: 77: -77: NOTE: 5 % of the run time was spent communicating energies, +77: NOTE: 6 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 185.3 +77: Time: 0.003 0.001 184.6 77: (ns/day) (hour/ns) -77: Performance: 1125.120 0.021 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +77: Performance: 1072.620 0.022 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -248853,6 +248982,14 @@ 77: determining the Verlet buffer size 77: 77: +77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +77: +77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm +77: +77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm +77: +77: Note that mdrun will redetermine rlist based on the actual pair-list setup +77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. @@ -248869,14 +249006,6 @@ 77: 77: There were 5 notes 77: -77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -77: -77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm -77: -77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm -77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: 77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used @@ -248893,22 +249022,22 @@ 77: 77: 77: Dynamic load balancing report: -77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 0.9%. -77: The balanceable part of the MD step is 57%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 0.5%. +77: DLB got disabled because it was unsuitable to use. +77: Average load imbalance: 3.7%. +77: The balanceable part of the MD step is 54%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 2.0%. 77: 77: -77: NOTE: 6 % of the run time was spent communicating energies, +77: NOTE: 7 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.002 0.001 185.6 +77: Time: 0.003 0.001 185.3 77: (ns/day) (hour/ns) -77: Performance: 1124.504 0.021 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +77: Performance: 1027.793 0.023 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -248927,6 +249056,16 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: +77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +77: +77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm +77: +77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm +77: +77: Note that mdrun will redetermine rlist based on the actual pair-list setup +77: +77: This run will generate roughly 0 Mb of data 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -248949,16 +249088,6 @@ 77: 77: 77: There were 5 notes -77: -77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -77: -77: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm -77: -77: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm -77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: -77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 2 MPI processes @@ -248975,23 +249104,23 @@ 77: 77: Dynamic load balancing report: 77: DLB was off during the run due to low measured imbalance. -77: Average load imbalance: 1.8%. -77: The balanceable part of the MD step is 57%, load imbalance is computed from this. -77: Part of the total run time spent waiting due to load imbalance: 1.0%. +77: Average load imbalance: 3.3%. +77: The balanceable part of the MD step is 58%, load imbalance is computed from this. +77: Part of the total run time spent waiting due to load imbalance: 1.9%. 77: 77: 77: NOTE: 6 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 185.1 +77: Time: 0.002 0.001 184.5 77: (ns/day) (hour/ns) -77: Performance: 1081.090 0.022 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +77: Performance: 1100.794 0.022 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (834 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (825 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -249009,6 +249138,7 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: @@ -249018,15 +249148,14 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: -77: This run will generate roughly 0 Mb of data -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. 77: 77: 77: +77: This run will generate roughly 0 Mb of data +77: 77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 @@ -249046,9 +249175,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.002 185.3 +77: Time: 0.003 0.002 186.6 77: (ns/day) (hour/ns) -77: Performance: 903.445 0.027 +77: Performance: 863.917 0.028 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -249065,6 +249194,15 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: Number of degrees of freedom in T-Coupling group System is 27.00 +77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: +77: There were 3 notes 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: @@ -249075,15 +249213,6 @@ 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: 77: This run will generate roughly 0 Mb of data -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -249098,18 +249227,18 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 9 % of the run time was spent communicating energies, +77: NOTE: 8 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 185.7 +77: Time: 0.003 0.002 185.4 77: (ns/day) (hour/ns) -77: Performance: 989.018 0.024 +77: Performance: 957.804 0.025 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +77: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -249125,8 +249254,18 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: +77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +77: +77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +77: +77: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: +77: Note that mdrun will redetermine rlist based on the actual pair-list setup +77: +77: This run will generate roughly 0 Mb of data +77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 77: You are using a plain Coulomb cut-off, which might produce artifacts. 77: You might want to consider using PME electrostatics. @@ -249142,16 +249281,6 @@ 77: 77: 77: There were 4 notes -77: -77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -77: -77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -77: -77: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm -77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: -77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -249170,14 +249299,14 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 184.9 +77: Time: 0.002 0.001 185.2 77: (ns/day) (hour/ns) -77: Performance: 1062.904 0.023 +77: Performance: 1183.478 0.020 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +77: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -249194,6 +249323,14 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: +77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +77: +77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +77: +77: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm +77: +77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -249212,14 +249349,6 @@ 77: 77: There were 4 notes 77: -77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -77: -77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -77: -77: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm -77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: 77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 @@ -249239,12 +249368,12 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 184.4 +77: Time: 0.003 0.001 184.0 77: (ns/day) (hour/ns) -77: Performance: 1047.720 0.023 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +77: Performance: 990.768 0.024 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -249263,9 +249392,16 @@ 77: Generated 330891 of the 330891 1-4 parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: Number of degrees of freedom in T-Coupling group System is 27.00 77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 77: 77: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm @@ -249273,13 +249409,6 @@ 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: 77: This run will generate roughly 0 Mb of data -77: Number of degrees of freedom in T-Coupling group System is 27.00 -77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: 77: 77: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 77: COM removal frequency is set to (5). @@ -249308,12 +249437,12 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 183.9 +77: Time: 0.003 0.002 183.8 77: (ns/day) (hour/ns) -77: Performance: 1025.825 0.023 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +77: Performance: 972.623 0.025 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -249377,14 +249506,14 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 184.6 +77: Time: 0.003 0.002 184.5 77: (ns/day) (hour/ns) -77: Performance: 1011.592 0.024 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +77: Performance: 938.185 0.026 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (834 ms) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (828 ms) 77: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -249404,6 +249533,14 @@ 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: +77: There were 3 notes +77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -249413,14 +249550,6 @@ 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: 77: This run will generate roughly 0 Mb of data -77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -249439,9 +249568,9 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.002 186.1 +77: Time: 0.004 0.002 186.6 77: (ns/day) (hour/ns) -77: Performance: 872.173 0.028 +77: Performance: 772.730 0.031 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -249460,14 +249589,6 @@ 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes -77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -249476,7 +249597,15 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: 77: This run will generate roughly 0 Mb of data +77: +77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -249491,18 +249620,18 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 9 % of the run time was spent communicating energies, +77: NOTE: 8 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 186.1 +77: Time: 0.003 0.002 184.6 77: (ns/day) (hour/ns) -77: Performance: 986.405 0.024 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +77: Performance: 953.357 0.025 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +77: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -249555,14 +249684,14 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 184.8 +77: Time: 0.003 0.001 184.3 77: (ns/day) (hour/ns) -77: Performance: 1010.347 0.024 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +77: Performance: 1009.024 0.024 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 77: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -249587,6 +249716,8 @@ 77: 77: 77: +77: There were 3 notes +77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -249596,8 +249727,6 @@ 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: 77: This run will generate roughly 0 Mb of data -77: -77: There were 3 notes 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 77: @@ -249616,12 +249745,12 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 183.7 +77: Time: 0.003 0.002 185.3 77: (ns/day) (hour/ns) -77: Performance: 993.724 0.024 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +77: Performance: 967.658 0.025 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -249673,16 +249802,16 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 8 % of the run time was spent communicating energies, +77: NOTE: 10 % of the run time was spent communicating energies, 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 184.6 +77: Time: 0.003 0.002 184.3 77: (ns/day) (hour/ns) -77: Performance: 1015.092 0.024 -77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +77: Performance: 931.941 0.026 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -249703,14 +249832,6 @@ 77: Excluding 2 bonded neighbours molecule type 'SOL' 77: Number of degrees of freedom in T-Coupling group System is 27.00 77: -77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -77: You are using a plain Coulomb cut-off, which might produce artifacts. -77: You might want to consider using PME electrostatics. -77: -77: -77: -77: There were 3 notes -77: 77: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 77: 77: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -249719,6 +249840,14 @@ 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: +77: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +77: You are using a plain Coulomb cut-off, which might produce artifacts. +77: You might want to consider using PME electrostatics. +77: +77: +77: +77: There were 3 notes +77: 77: This run will generate roughly 0 Mb of data 77: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 77: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 @@ -249738,20 +249867,20 @@ 77: you might want to increase some nst* mdp options 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 184.7 +77: Time: 0.003 0.002 184.6 77: (ns/day) (hour/ns) -77: Performance: 1010.928 0.024 +77: Performance: 970.249 0.025 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (837 ms) -77: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (8376 ms total) +77: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (823 ms) +77: [----------] 10 tests from PropagatorsWithConstraints/PeriodicActionsTest (8195 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 10 tests from 1 test suite ran. (8394 ms total) +77: [==========] 10 tests from 1 test suite ran. (8205 ms total) 77: [ PASSED ] 10 tests. -77/81 Test #77: MdrunMpiCoordinationConstraintsTestsTwoRanks ... Passed 8.58 sec +77/81 Test #77: MdrunMpiCoordinationConstraintsTestsTwoRanks ... Passed 8.37 sec test 78 Start 78: MdrunFEPTests @@ -249805,7 +249934,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -678887687 +78: Setting the LD random seed to -1350599041 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -249844,12 +249973,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.099 0.049 199.8 +78: Time: 0.044 0.022 199.5 78: (ns/day) (hour/ns) -78: Performance: 36.710 0.654 +78: Performance: 81.685 0.294 78: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9769 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9742 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -249894,7 +250023,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -67110151 +78: Setting the LD random seed to -268472592 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -249933,11 +250062,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.094 0.047 199.8 +78: Time: 0.095 0.048 199.8 78: (ns/day) (hour/ns) -78: Performance: 38.552 0.623 +78: Performance: 38.180 0.629 78: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (64 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (63 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -249990,7 +250119,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -94410755 +78: Setting the LD random seed to -270544965 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -250029,11 +250158,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.070 0.035 199.7 +78: Time: 0.069 0.035 199.7 78: (ns/day) (hour/ns) -78: Performance: 51.617 0.465 +78: Performance: 52.265 0.459 78: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (52 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (51 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -250083,7 +250212,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 100 steps, 0.1 ps. -78: Setting the LD random seed to -1073808066 +78: Setting the LD random seed to -151330342 78: 78: Generated 153 of the 153 non-bonded parameter combinations 78: @@ -250122,11 +250251,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.277 0.138 199.9 +78: Time: 0.274 0.137 199.9 78: (ns/day) (hour/ns) -78: Performance: 63.054 0.381 +78: Performance: 63.787 0.376 78: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (157 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (154 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 78: 78: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -250206,7 +250335,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -876700998 +78: Setting the LD random seed to -1933641029 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -250243,11 +250372,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.073 0.037 199.7 +78: Time: 0.072 0.036 199.7 78: (ns/day) (hour/ns) -78: Performance: 49.501 0.485 +78: Performance: 50.009 0.480 78: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (52 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (51 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 78: 78: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -250333,7 +250462,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -43253763 +78: Setting the LD random seed to 922185687 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -250370,11 +250499,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.081 0.040 199.7 +78: Time: 0.076 0.038 199.7 78: (ns/day) (hour/ns) -78: Performance: 44.941 0.534 +78: Performance: 47.568 0.505 78: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (58 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (53 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 78: 78: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -250414,7 +250543,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -269635585 +78: Setting the LD random seed to -1107492867 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -250451,11 +250580,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 199.0 +78: Time: 0.021 0.010 199.0 78: (ns/day) (hour/ns) -78: Performance: 166.019 0.145 +78: Performance: 173.708 0.138 78: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (24 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (23 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 78: 78: WARNING 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -250493,11 +250622,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.023 0.012 198.9 +78: Time: 0.021 0.011 198.9 78: (ns/day) (hour/ns) -78: Performance: 153.936 0.156 +78: Performance: 168.444 0.142 78: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 1577039740 +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -805935363 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -250530,7 +250659,7 @@ 78: Estimate for the relative computational load of the PME mesh part: 0.90 78: 78: This run will generate roughly 0 Mb of data -78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (25 ms) +78: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (23 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -250578,7 +250707,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -335590405 +78: Setting the LD random seed to -84429905 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -250615,11 +250744,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.063 0.032 199.6 +78: Time: 0.057 0.029 199.7 78: (ns/day) (hour/ns) -78: Performance: 57.474 0.418 +78: Performance: 63.483 0.378 78: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (47 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (43 ms) 78: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -250667,7 +250796,7 @@ 78: Consider using -pin on (and -pinoffset in case you run multiple jobs). 78: starting mdrun 'AA' 78: 20 steps, 0.0 ps. -78: Setting the LD random seed to -23218721 +78: Setting the LD random seed to -842559510 78: 78: Generated 136 of the 136 non-bonded parameter combinations 78: @@ -250704,17 +250833,17 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.014 199.2 +78: Time: 0.027 0.014 199.2 78: (ns/day) (hour/ns) -78: Performance: 125.798 0.191 +78: Performance: 132.353 0.181 78: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (28 ms) -78: [----------] 10 tests from EquivalentToReference/FreeEnergyReferenceTest (10281 ms total) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (26 ms) +78: [----------] 10 tests from EquivalentToReference/FreeEnergyReferenceTest (10234 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 10 tests from 1 test suite ran. (10290 ms total) +78: [==========] 10 tests from 1 test suite ran. (10240 ms total) 78: [ PASSED ] 10 tests. -78/81 Test #78: MdrunFEPTests .................................. Passed 10.48 sec +78/81 Test #78: MdrunFEPTests .................................. Passed 10.41 sec test 79 Start 79: MdrunPullTests @@ -250769,15 +250898,15 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 19 % of the run time was spent in pair search, +79: NOTE: 23 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.035 0.018 199.5 +79: Time: 0.041 0.021 199.0 79: (ns/day) (hour/ns) -79: Performance: 103.236 0.232 +79: Performance: 88.365 0.272 79: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (212 ms) +79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (199 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -250823,15 +250952,15 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 18 % of the run time was spent in pair search, +79: NOTE: 17 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.035 0.017 199.5 +79: Time: 0.037 0.019 199.5 79: (ns/day) (hour/ns) -79: Performance: 104.689 0.229 +79: Performance: 97.084 0.247 79: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (161 ms) +79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (231 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -250880,15 +251009,15 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 18 % of the run time was spent in pair search, +79: NOTE: 17 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.035 0.017 199.4 +79: Time: 0.035 0.017 199.5 79: (ns/day) (hour/ns) -79: Performance: 104.644 0.229 +79: Performance: 103.695 0.231 79: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (156 ms) +79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (162 ms) 79: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 79: Generating 1-4 interactions: fudge = 0.5 79: Pull group 1 'r_1' has 3 atoms @@ -250940,17 +251069,17 @@ 79: you might want to increase nstlist (this has no effect on accuracy) 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.035 0.017 199.3 +79: Time: 0.035 0.017 199.4 79: (ns/day) (hour/ns) -79: Performance: 104.479 0.230 +79: Performance: 104.032 0.231 79: Opened /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (156 ms) -79: [----------] 4 tests from PullTest/PullIntegrationTest (687 ms total) +79: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (155 ms) +79: [----------] 4 tests from PullTest/PullIntegrationTest (748 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 4 tests from 1 test suite ran. (696 ms total) +79: [==========] 4 tests from 1 test suite ran. (755 ms total) 79: [ PASSED ] 4 tests. -79/81 Test #79: MdrunPullTests ................................. Passed 0.87 sec +79/81 Test #79: MdrunPullTests ................................. Passed 0.94 sec test 80 Start 80: MdrunSimulatorComparison @@ -250963,7 +251092,7 @@ 80: 80: YOU HAVE 82 DISABLED TESTS 80: -80/81 Test #80: MdrunSimulatorComparison ....................... Passed 0.18 sec +80/81 Test #80: MdrunSimulatorComparison ....................... Passed 0.19 sec test 81 Start 81: MdrunVirtualSiteTests @@ -251007,9 +251136,9 @@ 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 4 notes +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI processes @@ -251026,33 +251155,33 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 13.1%. -81: The balanceable part of the MD step is 44%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 5.8%. +81: Average load imbalance: 33.1%. +81: The balanceable part of the MD step is 34%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 11.4%. 81: -81: NOTE: 5.8 % of the available CPU time was lost due to load imbalance +81: NOTE: 11.4 % of the available CPU time was lost due to load imbalance 81: in the domain decomposition. 81: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 81: You can also consider manually changing the decomposition (option -dd); 81: e.g. by using fewer domains along the box dimension in which there is 81: considerable inhomogeneity in the simulated system. 81: -81: NOTE: 36 % of the run time was spent communicating energies, +81: NOTE: 39 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.004 194.9 +81: Time: 0.006 0.003 194.0 81: (ns/day) (hour/ns) -81: Performance: 218.569 0.110 +81: Performance: 246.095 0.098 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -81: trr version: GMX_trn_file (single precision) 81: trr version: GMX_trn_file (single precision) -81: Reading virtual site types... +81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading virtual site types... 81: +81: Reading virtual site types... +81: trr version: GMX_trn_file (single precision) 81: 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (14 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 @@ -251086,9 +251215,9 @@ 81: 81: 81: -81: There were 4 notes -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 4 notes 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 2 MPI processes @@ -251105,33 +251234,37 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 40.0%. -81: The balanceable part of the MD step is 38%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 15.2%. +81: Average load imbalance: 32.3%. +81: The balanceable part of the MD step is 37%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 12.1%. 81: -81: NOTE: 15.2 % of the available CPU time was lost due to load imbalance +81: NOTE: 12.1 % of the available CPU time was lost due to load imbalance 81: in the domain decomposition. 81: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 81: You can also consider manually changing the decomposition (option -dd); 81: e.g. by using fewer domains along the box dimension in which there is 81: considerable inhomogeneity in the simulated system. 81: -81: NOTE: 21 % of the run time was spent communicating energies, +81: NOTE: 10 % of the run time was spent in domain decomposition, +81: 2 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 22 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.004 0.002 191.8 +81: Time: 0.004 0.002 190.4 81: (ns/day) (hour/ns) -81: Performance: 392.525 0.061 +81: Performance: 372.295 0.064 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +81: Reading virtual site types... 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -81: Reading virtual site types... -81: Reading virtual site types... 81: +81: Reading virtual site types... 81: -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (10 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (11 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -251187,13 +251320,13 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % of the run time was spent communicating energies, +81: NOTE: 29 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 187.4 +81: Time: 0.002 0.001 183.5 81: (ns/day) (hour/ns) -81: Performance: 657.691 0.036 +81: Performance: 592.352 0.041 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -251223,6 +251356,14 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: +81: Calculated rlist for 1x1 atom pair-list as 0.709 nm, buffer size 0.009 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 81: There are 6 non-linear virtual site constructions. Their contribution to 81: the energy error is approximated. In most cases this does not affect the @@ -251236,14 +251377,6 @@ 81: 81: 81: There were 4 notes -81: -81: Calculated rlist for 1x1 atom pair-list as 0.709 nm, buffer size 0.009 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.709 to 0.873 81: @@ -251258,23 +251391,23 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 31 % of the run time was spent communicating energies, +81: NOTE: 30 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 187.4 +81: Time: 0.002 0.001 185.5 81: (ns/day) (hour/ns) -81: Performance: 675.257 0.036 -81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +81: Performance: 697.272 0.034 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading virtual site types... 81: Reading virtual site types... -81: -81: 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (9 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 +81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +81: +81: 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -251290,9 +251423,9 @@ 81: Excluding 3 bonded neighbours molecule type 'VSTEST' 81: 81: Cleaning up constraints and constant bonded interactions with virtual sites -81: Number of degrees of freedom in T-Coupling group System is 45.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +81: Number of degrees of freedom in T-Coupling group System is 45.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.709 nm, buffer size 0.009 nm 81: @@ -251329,20 +251462,20 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 25 % of the run time was spent communicating energies, +81: NOTE: 31 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 140.6 +81: Time: 0.002 0.001 187.1 81: (ns/day) (hour/ns) -81: Performance: 585.336 0.041 +81: Performance: 690.117 0.035 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading virtual site types... -81: Reading virtual site types... 81: +81: Reading virtual site types... 81: 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (8 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 @@ -251369,14 +251502,6 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.709 nm, buffer size 0.009 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 81: There are 6 non-linear virtual site constructions. Their contribution to 81: the energy error is approximated. In most cases this does not affect the @@ -251389,6 +251514,14 @@ 81: 81: 81: +81: Calculated rlist for 1x1 atom pair-list as 0.709 nm, buffer size 0.009 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 5 notes 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.709 to 0.873 @@ -251404,22 +251537,22 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % of the run time was spent communicating energies, +81: NOTE: 31 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 187.5 +81: Time: 0.002 0.001 184.8 81: (ns/day) (hour/ns) -81: Performance: 864.315 0.028 -81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +81: Performance: 688.006 0.035 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +81: 81: Reading virtual site types... +81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading virtual site types... 81: -81: -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (7 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (9 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -251456,14 +251589,14 @@ 81: 81: 81: +81: There were 5 notes +81: 81: Calculated rlist for 1x1 atom pair-list as 0.709 nm, buffer size 0.009 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: -81: There were 5 notes 81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.709 to 0.873 @@ -251479,24 +251612,20 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % of the run time was spent communicating energies, +81: NOTE: 29 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 186.9 +81: Time: 0.002 0.001 187.7 81: (ns/day) (hour/ns) -81: Performance: 854.912 0.028 +81: Performance: 698.467 0.034 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading virtual site types... -81: Reading virtual site types... 81: 81: -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (8 ms) -81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 -81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -251510,6 +251639,10 @@ 81: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 81: +81: +81: Reading virtual site types... +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (7 ms) +81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 81: Generated 3 of the 6 non-bonded parameter combinations 81: 81: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -251519,14 +251652,6 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.709 nm, buffer size 0.009 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 81: There are 6 non-linear virtual site constructions. Their contribution to 81: the energy error is approximated. In most cases this does not affect the @@ -251540,6 +251665,14 @@ 81: 81: 81: There were 5 notes +81: +81: Calculated rlist for 1x1 atom pair-list as 0.709 nm, buffer size 0.009 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.709 to 0.873 81: @@ -251554,19 +251687,19 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 32 % of the run time was spent communicating energies, +81: NOTE: 30 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 188.2 +81: Time: 0.002 0.001 180.1 81: (ns/day) (hour/ns) -81: Performance: 803.818 0.030 +81: Performance: 751.755 0.032 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +81: Reading virtual site types... 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading virtual site types... -81: Reading virtual site types... 81: 81: 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (7 ms) @@ -251618,18 +251751,24 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 7.2%. -81: The balanceable part of the MD step is 45%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 3.2%. +81: Average load imbalance: 11.8%. +81: The balanceable part of the MD step is 43%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 5.0%. 81: +81: NOTE: 5.0 % of the available CPU time was lost due to load imbalance +81: in the domain decomposition. +81: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +81: You can also consider manually changing the decomposition (option -dd); +81: e.g. by using fewer domains along the box dimension in which there is +81: considerable inhomogeneity in the simulated system. 81: -81: NOTE: 26 % of the run time was spent communicating energies, +81: NOTE: 30 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 153.5 +81: Time: 0.002 0.001 189.7 81: (ns/day) (hour/ns) -81: Performance: 696.230 0.034 +81: Performance: 740.071 0.032 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -251663,14 +251802,6 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.709 nm, buffer size 0.009 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 81: There are 6 non-linear virtual site constructions. Their contribution to 81: the energy error is approximated. In most cases this does not affect the @@ -251684,6 +251815,14 @@ 81: 81: 81: There were 4 notes +81: +81: Calculated rlist for 1x1 atom pair-list as 0.709 nm, buffer size 0.009 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.709 to 0.873 81: @@ -251698,13 +251837,13 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % of the run time was spent communicating energies, +81: NOTE: 32 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 188.1 +81: Time: 0.002 0.001 188.5 81: (ns/day) (hour/ns) -81: Performance: 908.746 0.026 +81: Performance: 743.784 0.032 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -251734,14 +251873,6 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.709 nm, buffer size 0.009 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 81: There are 6 non-linear virtual site constructions. Their contribution to 81: the energy error is approximated. In most cases this does not affect the @@ -251755,6 +251886,14 @@ 81: 81: 81: There were 4 notes +81: +81: Calculated rlist for 1x1 atom pair-list as 0.709 nm, buffer size 0.009 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.709 to 0.873 81: @@ -251769,13 +251908,13 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 31 % of the run time was spent communicating energies, +81: NOTE: 30 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 187.5 +81: Time: 0.002 0.001 190.0 81: (ns/day) (hour/ns) -81: Performance: 917.438 0.026 +81: Performance: 650.671 0.037 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -251784,26 +251923,15 @@ 81: Reading virtual site types... 81: 81: -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (6 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (7 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 -81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: -81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -81: that with the Verlet scheme, nstlist has no effect on the accuracy of -81: your simulation. -81: -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: -81: Setting nstcalcenergy (100) equal to nstenergy (4) -81: 81: Generated 3 of the 6 non-bonded parameter combinations 81: 81: Excluding 3 bonded neighbours molecule type 'VSTEST' 81: 81: Cleaning up constraints and constant bonded interactions with virtual sites -81: Number of degrees of freedom in T-Coupling group System is 45.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: @@ -251815,6 +251943,17 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: +81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +81: that with the Verlet scheme, nstlist has no effect on the accuracy of +81: your simulation. +81: +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: +81: Setting nstcalcenergy (100) equal to nstenergy (4) +81: +81: Number of degrees of freedom in T-Coupling group System is 45.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 81: There are 6 non-linear virtual site constructions. Their contribution to 81: the energy error is approximated. In most cases this does not affect the @@ -251842,26 +251981,22 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 29 % of the run time was spent in domain decomposition, -81: 1 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: -81: NOTE: 23 % of the run time was spent communicating energies, +81: NOTE: 32 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.003 0.001 192.5 +81: Time: 0.002 0.001 190.9 81: (ns/day) (hour/ns) -81: Performance: 556.616 0.043 -81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +81: Performance: 725.017 0.033 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading virtual site types... +81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading virtual site types... 81: 81: -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (6 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (7 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -251917,13 +252052,13 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 32 % of the run time was spent communicating energies, +81: NOTE: 31 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 189.1 +81: Time: 0.002 0.001 189.7 81: (ns/day) (hour/ns) -81: Performance: 803.125 0.030 +81: Performance: 716.496 0.033 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -251990,22 +252125,22 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % of the run time was spent communicating energies, +81: NOTE: 31 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 189.2 +81: Time: 0.002 0.001 188.0 81: (ns/day) (hour/ns) -81: Performance: 986.089 0.024 -81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +81: Performance: 870.892 0.028 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading virtual site types... +81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading virtual site types... 81: 81: -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (5 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (6 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -252061,13 +252196,17 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % of the run time was spent communicating energies, +81: NOTE: 14 % of the run time was spent in domain decomposition, +81: 2 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 26 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 188.2 +81: Time: 0.002 0.001 187.0 81: (ns/day) (hour/ns) -81: Performance: 979.868 0.024 +81: Performance: 827.160 0.029 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -252097,6 +252236,14 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 81: +81: Calculated rlist for 1x1 atom pair-list as 0.709 nm, buffer size 0.009 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 81: There are 6 non-linear virtual site constructions. Their contribution to 81: the energy error is approximated. In most cases this does not affect the @@ -252110,14 +252257,6 @@ 81: 81: 81: There were 4 notes -81: -81: Calculated rlist for 1x1 atom pair-list as 0.709 nm, buffer size 0.009 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.709 nm, buffer size 0.009 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.709 to 0.873 81: @@ -252132,13 +252271,13 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % of the run time was spent communicating energies, +81: NOTE: 31 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 188.2 +81: Time: 0.002 0.001 183.7 81: (ns/day) (hour/ns) -81: Performance: 996.484 0.024 +81: Performance: 833.076 0.029 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -252215,13 +252354,13 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % of the run time was spent communicating energies, +81: NOTE: 29 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 189.0 +81: Time: 0.002 0.001 189.7 81: (ns/day) (hour/ns) -81: Performance: 979.868 0.024 +81: Performance: 960.816 0.025 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -252230,7 +252369,7 @@ 81: Reading virtual site types... 81: 81: -81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (5 ms) +81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (6 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -252286,13 +252425,13 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % of the run time was spent communicating energies, +81: NOTE: 31 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.001 0.001 188.5 +81: Time: 0.002 0.001 189.8 81: (ns/day) (hour/ns) -81: Performance: 984.452 0.024 +81: Performance: 886.154 0.027 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) @@ -252320,16 +252459,6 @@ 81: Cleaning up constraints and constant bonded interactions with virtual sites 81: Number of degrees of freedom in T-Coupling group System is 45.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.721 nm, buffer size 0.021 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.721 nm, buffer size 0.021 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 81: There are 6 non-linear virtual site constructions. Their contribution to 81: the energy error is approximated. In most cases this does not affect the @@ -252343,6 +252472,16 @@ 81: 81: 81: There were 4 notes +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.721 nm, buffer size 0.021 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.721 nm, buffer size 0.021 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.721 to 0.779 81: @@ -252357,21 +252496,15 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 31 % of the run time was spent communicating energies, +81: NOTE: 30 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.002 0.001 188.6 +81: Time: 0.002 0.001 189.2 81: (ns/day) (hour/ns) -81: Performance: 943.445 0.025 -81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) -81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +81: Performance: 956.449 0.025 81: Reading virtual site types... 81: Reading virtual site types... -81: -81: 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (6 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) @@ -252385,24 +252518,30 @@ 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 81: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 81: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -81: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (148 ms total) +81: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (155 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 37 tests from 2 test suites ran. (168 ms total) +81: [==========] 37 tests from 2 test suites ran. (172 ms total) 81: [ PASSED ] 37 tests. -81/81 Test #81: MdrunVirtualSiteTests .......................... Passed 0.35 sec +81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +81: Reading file /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2022.5-Debian_2022.5_2 (single precision) +81: +81: +81/81 Test #81: MdrunVirtualSiteTests .......................... Passed 0.34 sec 100% tests passed, 0 tests failed out of 81 Label Time Summary: -GTest = 303.22 sec*proc (79 tests) -IntegrationTest = 262.68 sec*proc (23 tests) -MpiTest = 185.34 sec*proc (19 tests) -QuickGpuTest = 7.90 sec*proc (15 tests) -SlowTest = 28.37 sec*proc (13 tests) -UnitTest = 12.17 sec*proc (43 tests) +GTest = 263.92 sec*proc (79 tests) +IntegrationTest = 229.80 sec*proc (23 tests) +MpiTest = 175.64 sec*proc (19 tests) +QuickGpuTest = 4.85 sec*proc (15 tests) +SlowTest = 27.12 sec*proc (13 tests) +UnitTest = 6.99 sec*proc (43 tests) -Total Test time (real) = 304.17 sec +Total Test time (real) = 264.06 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2022.5/build/documentation/lib \ @@ -252622,78 +252761,138 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make 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'/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -std=c++17 -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/parser.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat 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VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs 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/build/reproducible-path/gromacs-2022.5/src/external/tng_io/external/zlib/trees.c +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include 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directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF 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src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/programs/CMakeFiles/view_objlib.dir/view/view.cpp.o -MF CMakeFiles/view_objlib.dir/view/view.cpp.o.d -o CMakeFiles/view_objlib.dir/view/view.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/programs/view/view.cpp -cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF 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/build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/external/zlib -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/external/zlib/crc32.c -cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/lock.cpp -cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/external/zlib -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/dict.c -cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/external/zlib -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/fixpoint.c -cd /build/reproducible-path/gromacs-2022.5/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem 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-Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/pthreads.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -[ 0%] Built target view_objlib +cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/scan.cpp /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/docs /build/reproducible-path/gromacs-2022.5/build/documentation 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CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/numa_malloc.cpp +cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/once.cpp +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/decomp.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/decomp.png +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/dih.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/dih.png +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/drift-all.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/drift-all.png +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/f-angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/f-angle.png /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/docs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/docs /build/reproducible-path/gromacs-2022.5/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf -[ 1%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2022.5/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.16.3 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=1.6.1 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2022.5/admin -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR= -D IMAGE_CONVERT_STRING=possible -D REGRESSIONTEST_VERSION=2022.5 -D REQUIRED_CUDA_COMPUTE_CAPABILITY=3.5 -D REQUIRED_CUDA_VERSION=11.0 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2022.5/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Cathrine Bergh, Christian Blau, Eliane Briand, Kevin Boyd, Oliver Fleetwood, Stefan Fleischmann, Vytas Gapsys, Gaurav Garg, Gilles Gouaillardet, Alan Gray, Victor Holanda, M. Eric Irrgang, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Sebastian Kehl, Sebastian Keller, Carsten Kutzner, Magnus Lundborg, Pascal Merz, Dmitry Morozov, Szilard Pall, Roland Schulz, Michael Shirts, David van der Spoel, Alessandra Villa, Sebastian Wingbermuehle, Artem Zhmurov" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Herman J.C. Berendsen, Par Bjelkmar, Viacheslav Bolnykh, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Aleksei Iupinov, Dimitrios Karkoulis, Peter Kasson, Jiri Kraus, Per Larsson, Justin A. Lemkul, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Vedran Miletic, Teemu Murtola, Sander Pronk, Alexey Shvetsov, Alfons Sijbers, Peter Tieleman, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Paul Bauer, Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2022.5/cmake/gmxConfigureVersionInfo.cmake -cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/conf.py cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/index.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/index.rst cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/download.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/download.rst +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/f-bond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/f-bond.png +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/fp-highres.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/fp-highres.png +cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2022.5/api/legacy/include 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copy /build/reproducible-path/gromacs-2022.5/docs/links.dat /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/links.dat cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/dev-manual/build-system.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/build-system.rst cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/dev-manual/change-management.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/change-management.rst cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/dev-manual/commitstyle.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/commitstyle.rst -cd 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'/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/dev-manual/jenkins.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/jenkins.rst -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/drift-all.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/drift-all.png -cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/external/zlib -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. 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/build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/tng_compress.c -cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/src/barrier.cpp cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/dev-manual/overview.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/overview.rst -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/f-angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/plots/f-angle.png +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/dev-manual/physical_validation.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/dev-manual/physical_validation.rst -cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -I/build/reproducible-path/gromacs-2022.5/src/external/tng_io/external/zlib -isystem /build/reproducible-path/gromacs-2022.5/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2022.5/src/external/tng_io/src/compression/vals16.c +[ 4%] Built target view_objlib +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/shiftf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch 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/build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/release-notes/2018/major/removed-features.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/f-bham.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-bham.png +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/bstretch.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/functions/plots/bstretch.png cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/release-notes/2018/major/portability.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/release-notes/2018/major/portability.rst -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/fbposres.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fbposres.png -[ 4%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2022.5/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -fPIC -std=c++11 -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserTest.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTest.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTest.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/external/muparser/src/muParserTest.cpp cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/release-notes/2018/major/miscellaneous.rst /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/release-notes/2018/major/miscellaneous.rst -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert 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src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/sparsematrix.cpp +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/fig-02.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input//reference-manual/functions/plots/fig-02.png +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/fig-04.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch 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/build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/decomp.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/plots/decomp.pdf +cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-redundant-move -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/constraintelement.cpp +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-image-conversion-timestamp.txt cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/dih.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/plots/dih.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/drift-all.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/plots/drift-all.pdf +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/f-angle.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/plots/f-angle.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/f-bond.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/plots/f-bond.pdf +[ 11%] Built target sphinx-image-conversion +cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-redundant-move -Wno-unknown-pragmas 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'/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/mdpar.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/plots/mdpar.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/parsort.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/plots/parsort.pdf +[ 11%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/ring.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/plots/ring.pdf +cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-redundant-move -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/plots/shiftf.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/plots/shiftf.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/dd-cells.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/dd-cells.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/algorithms/plots/dd-tric.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/dd-tric.pdf @@ -253140,19 +253297,16 @@ cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/dummies.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/dummies.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/f-bham.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-bham.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/fbposres.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fbposres.pdf -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-image-conversion-timestamp.txt cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/f-dih.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-dih.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/f-dr.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-dr.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/fig-02.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fig-02.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/fig-04.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fig-04.pdf -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/f-imps.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-imps.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/f-lj.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-lj.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/f-morse.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-morse.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/f-pr.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-pr.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/f-rbs.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-rbs.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/ring-imp.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/ring-imp.pdf -[ 10%] Built target sphinx-image-conversion cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/softcore.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/softcore.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/gapsys-sc.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/gapsys-sc.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/functions/plots/subst-im.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/functions/plots/subst-im.pdf @@ -253166,6 +253320,7 @@ cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/special/plots/compelsetup.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/special/plots/compelsetup.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/special/plots/dumaro.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/special/plots/dumaro.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/special/plots/dumtypes.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/special/plots/dumtypes.pdf +cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-redundant-move -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/special/plots/equipotential.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/special/plots/equipotential.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/special/plots/field.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/special/plots/field.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/special/plots/gaussians.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/special/plots/gaussians.pdf @@ -253188,33 +253343,17 @@ cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2022.5/docs/reference-manual/analysis/plots/rdf.pdf /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdf.pdf cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input-rst-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -[ 35%] Built target sphinx-input-rst +[ 36%] Built target sphinx-input-rst /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 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/build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/compositesimulatorelement.cpp -cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include 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/build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-redundant-move -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp +[ 36%] Built target sphinx-input cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-redundant-move -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/modularsimulator.cpp @@ -253646,7 +253785,6 @@ cd 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_clustsize.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/gmx_clustsize.cpp cd 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/build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include 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/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/gmx_anaeig.cpp: In function 'void project(const char*, const t_topology*, PbcType, real (*)[3], const char*, const char*, const char*, const char*, const char*, int, const char*, gmx_bool, real, int, const t_atoms*, int, int*, gmx_bool, real (*)[3], int, int*, real*, const real*, real (*)[3], int*, real (**)[3], int, int*, gmx_bool, const gmx_output_env_t*)': /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/gmx_anaeig.cpp:841:24: warning: '%s' directive writing up to 4095 bytes into a region of size 4094 [-Wformat-overflow=] 841 | sprintf(c, "%%d%s", str2); /* append '%s' and extention to filename */ @@ -253692,6 +253830,7 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 32 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS 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/build/reproducible-path/gromacs-2022.5/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_covar.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/gmx_covar.cpp cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include 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src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/gmx_densmap.cpp @@ -254063,6 +254202,8 @@ cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selectioncollection.cpp /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp: In function 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = double; AllocatorType = std::allocator; Enum = StatePullCoordEntry]': /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: warning: 'this' pointer is null [-Wnonnull] 828 | vector->resize(numElemInTheFile); @@ -254080,6 +254221,7 @@ /usr/include/c++/12/bits/stl_vector.h:1008:7: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = double; _Alloc = std::allocator]' 1008 | resize(size_type __new_size) | ^~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selectionoption.cpp /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp: In function 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = float; AllocatorType = std::allocator; Enum = StateFepEntry]': /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: warning: 'this' pointer is null [-Wnonnull] 828 | vector->resize(numElemInTheFile); @@ -254101,6 +254243,7 @@ /usr/include/c++/12/bits/stl_vector.h:1008:7: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = int; _Alloc = std::allocator]' 1008 | resize(size_type __new_size) | ^~~~~~ +cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selectionoptionbehavior.cpp /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp: In function 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = float; AllocatorType = std::allocator; Enum = StateKineticEntry]': /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: warning: 'this' pointer is null [-Wnonnull] 828 | vector->resize(numElemInTheFile); @@ -254115,8 +254258,8 @@ /usr/include/c++/12/bits/stl_vector.h:1008:7: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = int; _Alloc = std::allocator]' 1008 | resize(size_type __new_size) | ^~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include 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-isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selection.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selection.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selection.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selection.cpp -cd 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/build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp: In function 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = int; AllocatorType = std::allocator; Enum = StateEntry]': /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: warning: 'this' pointer is null [-Wnonnull] 828 | vector->resize(numElemInTheFile); @@ -254124,7 +254267,7 @@ /usr/include/c++/12/bits/stl_vector.h:1008:7: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = int; _Alloc = std::allocator]' 1008 | resize(size_type __new_size) | ^~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o -MF CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selhelp.cpp /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp: In function 'int doVectorLow(XDR*, Enum, int, int, int*, T**, std::vector<_Tp, _Alloc>*, FILE*, CptElementType) [with T = float; AllocatorType = gmx::Allocator; Enum = StateEntry]': /build/reproducible-path/gromacs-2022.5/src/gromacs/fileio/checkpoint.cpp:828:31: warning: 'this' pointer is null [-Wnonnull] 828 | vector->resize(numElemInTheFile); @@ -254132,10 +254275,6 @@ /usr/include/c++/12/bits/stl_vector.h:1008:7: note: in a call to non-static member function 'void std::vector<_Tp, _Alloc>::resize(size_type) [with _Tp = float; _Alloc = gmx::Allocator]' 1008 | resize(size_type __new_size) | ^~~~~~ -cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include 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/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/selectionoptionbehavior.cpp -cd /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2022.5/src/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/src/include -I/build/reproducible-path/gromacs-2022.5/src -I/build/reproducible-path/gromacs-2022.5/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/compat/include 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-I/build/reproducible-path/gromacs-2022.5/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/math/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/options/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/random/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2022.5/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2022.5/src/external -isystem /build/reproducible-path/gromacs-2022.5/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2022.5/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2022.5/src/external/lmfit -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2022.5=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -Wno-missing-field-initializers -fno-inline -std=c++17 -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o -MF CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o.d -o CMakeFiles/libgromacs.dir/selection/sm_compare.cpp.o -c /build/reproducible-path/gromacs-2022.5/src/gromacs/selection/sm_compare.cpp @@ -254184,7 +254323,7 @@ WARNING: html_static_path entry '_static' does not exist WARNING: extlinks: Sphinx-6.0 will require a caption string to contain exactly one '%s' and all other '%' need to be escaped as '%%'. WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:75: WARNING: 'any' reference target not found: gmxapi.simulation /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:75: WARNING: 'any' reference target not found: gmxapi.function_wrapper /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:81: WARNING: 'any' reference target not found: gmxapi.commandline_operation @@ -289411,7 +289550,7 @@ pe1/urw/times/utmb8a.pfb> -Output written on gromacs.pdf (706 pages, 13061523 bytes). +Output written on gromacs.pdf (706 pages, 13061527 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2022.5/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.24 (TeX Live 2022/Debian) (preloaded format=pdflatex) @@ -291477,7 +291616,7 @@ pe1/urw/times/utmb8a.pfb> -Output written on gromacs.pdf (706 pages, 13061518 bytes). +Output written on gromacs.pdf (706 pages, 13061524 bytes). Transcript written on gromacs.log. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' [100%] Built target pdf @@ -291507,137 +291646,137 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake --color= +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= -cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs 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/build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/external/muparser /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/_deps/muparser-build 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/build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= -/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/docs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/docs /build/reproducible-path/gromacs-2022.5/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake --color= -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +[ 1%] Built target gmx_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -[ 0%] Built target release-version-info -[ 1%] Built target muparser -[ 1%] Built target linearalgebra -[ 1%] Built target lmfit_objlib -[ 2%] Built target tng_io_zlib -[ 2%] Built target view_objlib -[ 4%] Built target tng_io_obj -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend -[ 5%] Built target gmx_objlib +[ 2%] Built target tng_io_obj +[ 2%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend +cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/docs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/docs /build/reproducible-path/gromacs-2022.5/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake --color= +[ 4%] Built target mdrun_objlib +[ 4%] Built target tng_io_zlib +[ 2%] Built target lmfit_objlib +[ 5%] Built target muparser /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -[ 11%] Built target sphinx-image-conversion +[ 5%] Built target linearalgebra make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= +[ 5%] Built target release-version-info +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +[ 7%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/docs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/docs /build/reproducible-path/gromacs-2022.5/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake --color= -[ 11%] Built target scanner -[ 11%] Built target mdrun_objlib -[ 13%] Built target thread_mpi +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +[ 7%] Built target view_objlib +[ 13%] Built target sphinx-image-conversion make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' [ 38%] Built target sphinx-input-rst /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/docs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/docs /build/reproducible-path/gromacs-2022.5/build/documentation/docs/CMakeFiles/sphinx-input.dir/DependInfo.cmake --color= -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +[ 39%] Built target modularsimulator +/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -[ 39%] Built target modularsimulator -/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend [ 39%] Built target sphinx-input make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= @@ -291675,7 +291814,7 @@ WARNING: html_static_path entry '_static' does not exist WARNING: extlinks: Sphinx-6.0 will require a caption string to contain exactly one '%s' and all other '%' need to be escaped as '%%'. WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' [100%] Built target man make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' @@ -291697,12 +291836,13 @@ /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake --color= +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' @@ -291711,140 +291851,139 @@ cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/external/muparser /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2022.5/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake --color= /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/external/muparser /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2022.5/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +[ 0%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -[ 0%] Built target scanner +[ 1%] Built target tng_io_obj +[ 2%] Built target gmx_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -[ 0%] Built target lmfit_objlib -/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build -[ 2%] Built target tng_io_obj -[ 2%] Built target gmx_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +[ 4%] Built target tng_io_zlib +/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/docs/doxygen /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake --color= -[ 4%] Built target tng_io_zlib +cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs /build/reproducible-path/gromacs-2022.5/build/documentation/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/docs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/docs /build/reproducible-path/gromacs-2022.5/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake --color= +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/docs/doxygen /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake --color= +[ 4%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -[ 4%] Built target release-version-info -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +[ 4%] Built target linearalgebra [ 5%] Built target muparser +[ 5%] Built target release-version-info +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend -[ 5%] Built target linearalgebra [ 7%] Built target thread_mpi +[ 7%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/docs/doxygen /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake --color= -[ 7%] Built target mdrun_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/docs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/docs /build/reproducible-path/gromacs-2022.5/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake --color= -[ 7%] Built target view_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen/doxygen-source-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2022.5/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2022.5/cmake/gmxConfigureVersionInfo.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build [ 13%] Built target sphinx-image-conversion +[ 13%] Built target view_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version -[ 13%] Built target doxygen-source-timestamp [ 37%] Built target sphinx-input-rst +[ 39%] Built target modularsimulator /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/docs /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/docs /build/reproducible-path/gromacs-2022.5/build/documentation/docs/CMakeFiles/sphinx-input.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -[ 39%] Built target modularsimulator -/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend +[ 39%] Built target doxygen-source-timestamp make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/build +[ 39%] Built target doxygen-version make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -[ 39%] Built target doxygen-version /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/docs/doxygen /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake --color= @@ -291914,7 +292053,7 @@ cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2022.5/build/documentation/docs/_doctrees /build/reproducible-path/gromacs-2022.5/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2022.5/build/documentation/docs/html WARNING: extlinks: Sphinx-6.0 will require a caption string to contain exactly one '%s' and all other '%' need to be escaped as '%%'. WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -3] Temporary failure in name resolution')) The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/biasgrid.h:276: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2022.5/src/gromacs/applied_forces/awh/biasgrid.h:276: warning: the \endcond does not have a corresponding \cond in this file @@ -292078,15 +292217,15 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2022.5/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2022.5 -B /build/reproducible-path/gromacs-2022.5/build/documentation -o /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen/depgraphs -make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen/depgraphs +make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2022.5/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2022.5 -B /build/reproducible-path/gromacs-2022.5/build/documentation -o /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.4. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... +Scanning source tree... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" -Scanning source tree... Reading source files... Reading Doxygen XML files... Writing graphs... @@ -292100,15 +292239,15 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/docs/doxygen /build/reproducible-path/gromacs-2022.5/build/documentation /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen/depgraphs +make[4]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/documentation' cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen/depgraphs -cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake +cd /build/reproducible-path/gromacs-2022.5/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.4. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... NOTE: You are using Doxygen version 1.9.4. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. @@ -293992,94 +294131,94 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake --color= +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 0%] Built target scanner -[ 0%] Built target release-version-info -[ 2%] Built target thread_mpi -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= -[ 4%] Built target tng_io_obj -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= -/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake --color= -[ 4%] Built target lmfit_objlib -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +[ 0%] Built target lmfit_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +[ 2%] Built target scanner +[ 2%] Built target thread_mpi +[ 4%] Built target tng_io_obj +[ 4%] Built target gmx_objlib +[ 4%] Built target mdrun_objlib +[ 6%] Built target view_objlib +[ 6%] Built target linearalgebra +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= +[ 6%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 4%] Built target mdrun_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 4%] Built target view_objlib -[ 6%] Built target linearalgebra -[ 6%] Built target gmx_objlib [ 8%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' @@ -294091,41 +294230,41 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' [ 95%] Built target libgromacs /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake --color= /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake --color= +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +[ 97%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[ 97%] Built target nblib +[100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -[100%] Built target gmx +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake --color= -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' cd /build/reproducible-path/gromacs-2022.5/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' -[100%] Built target argon-forces-integration [100%] Built target methane-water-integration +[100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/mpi/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -294737,89 +294876,89 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake --color= +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -[ 0%] Built target scanner +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -[ 2%] Built target thread_mpi +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -[ 2%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -[ 2%] Built target lmfit_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -[ 4%] Built target tng_io_obj -/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend -[ 6%] Built target linearalgebra -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs 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'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= -/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +[ 0%] Built target scanner +[ 2%] Built target thread_mpi +[ 2%] Built target lmfit_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +[ 2%] Built target gmx_objlib +[ 2%] Built target mdrun_objlib +[ 2%] Built target view_objlib +[ 4%] Built target linearalgebra +[ 6%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -[ 6%] Built target view_objlib -[ 6%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= +[ 6%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' @@ -294836,9 +294975,9 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' [ 95%] Built target libgromacs /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake --color= -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' @@ -294846,31 +294985,31 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +[ 97%] Built target gmx make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -[ 97%] Built target gmx [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' cd /build/reproducible-path/gromacs-2022.5/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/mpi-dp /build/reproducible-path/gromacs-2022.5/build/mpi-dp/api/nblib/samples 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api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' -[100%] Built target argon-forces-integration [100%] Built target methane-water-integration +[100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/mpi-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/mpi-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -295484,88 +295623,88 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection 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/build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= -[ 0%] Built target scanner +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake --color= +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs 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src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic 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Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 0%] Built target lmfit_objlib -[ 2%] Built target linearalgebra -[ 2%] Built target mdrun_objlib -[ 2%] Built target gmx_objlib -[ 4%] Built target tng_io_obj -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 8%] Built target thread_mpi make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -[ 10%] Built target view_objlib +[ 0%] Built target lmfit_objlib +[ 2%] Built target mdrun_objlib +[ 2%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +[ 2%] Built target gmx_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +[ 4%] Built target linearalgebra +[ 8%] Built target thread_mpi +[ 8%] Built target scanner +[ 10%] Built target view_objlib +[ 10%] Built target release-version-info +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. @@ -295587,22 +295726,22 @@ cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/share/template /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/share/template /build/reproducible-path/gromacs-2022.5/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/src/programs /build/reproducible-path/gromacs-2022.5/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake --color= +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' +cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib /build/reproducible-path/gromacs-2022.5/build/basic 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'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' @@ -295614,14 +295753,14 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' cd /build/reproducible-path/gromacs-2022.5/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic' [100%] Built target argon-forces-integration [100%] Built target methane-water-integration @@ -296336,87 +296475,87 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake --color= /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -[ 0%] Built target scanner +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2022.5 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2022.5-Debian_2022.5_2 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2022.5 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2022.5/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2022.5/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2022.5-2 -P /build/reproducible-path/gromacs-2022.5/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 0%] Built target lmfit_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 0%] Built target release-version-info -[ 0%] Built target mdrun_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -[ 2%] Built target linearalgebra -make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= -[ 2%] Built target gmx_objlib -[ 4%] Built target tng_io_obj -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 6%] Built target view_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +[ 0%] Built target lmfit_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 10%] Built target thread_mpi +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +[ 0%] Built target scanner +[ 0%] Built target gmx_objlib +[ 0%] Built target mdrun_objlib +[ 2%] Built target tng_io_obj +[ 4%] Built target linearalgebra +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +[ 4%] Built target release-version-info +[ 8%] Built target thread_mpi +make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2022.5/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= +[ 10%] Built target view_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' @@ -296444,8 +296583,8 @@ make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[ 97%] Built target gmx /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +[ 97%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' @@ -296457,17 +296596,17 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' cd /build/reproducible-path/gromacs-2022.5/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2022.5 /build/reproducible-path/gromacs-2022.5/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic-dp /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2022.5/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' -[100%] Built target argon-forces-integration [100%] Built target methane-water-integration +[100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2022.5/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2022.5/build/basic-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -297096,7 +297235,7 @@ Now scanning "/build/reproducible-path/gromacs-2022.5/debian/gromacs-data/usr/share/doc", found 22512 files. Now have 22512 files in total. Removed 0 files due to nonunique device and inode. -Total size is 321243926 bytes or 306 MiB +Total size is 321221468 bytes or 306 MiB Removed 7577 files due to unique sizes from list. 14935 files left. Now eliminating candidates based on first bytes: removed 3249 files from list. 11686 files left. Now eliminating candidates based on last bytes: removed 1414 files from list. 10272 files left. @@ -305529,18 +305668,18 @@ dh_shlibdeps -pgromacs -L libgromacs7 -l debian/libgromacs7/usr/lib:debian/gromacs/usr/lib dh_installdeb -a dh_gencontrol -a -dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined +dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a -dpkg-deb: building package 'gromacs' in '../gromacs_2022.5-2_arm64.deb'. -dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2022.5-2_arm64.deb'. dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2022.5-2_arm64.deb'. -dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2022.5-2_arm64.deb'. -dpkg-deb: building package 'libgromacs7-dbgsym' in '../libgromacs7-dbgsym_2022.5-2_arm64.deb'. -dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2022.5-2_arm64.deb'. dpkg-deb: building package 'libgromacs7' in '../libgromacs7_2022.5-2_arm64.deb'. +dpkg-deb: building package 'gromacs' in '../gromacs_2022.5-2_arm64.deb'. +dpkg-deb: building package 'libgromacs7-dbgsym' in '../libgromacs7-dbgsym_2022.5-2_arm64.deb'. dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2022.5-2_arm64.deb'. +dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2022.5-2_arm64.deb'. +dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2022.5-2_arm64.deb'. +dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2022.5-2_arm64.deb'. dpkg-genbuildinfo --build=binary -O../gromacs_2022.5-2_arm64.buildinfo dpkg-genchanges --build=binary -O../gromacs_2022.5-2_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -305548,12 +305687,14 @@ 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/1451124/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1451124/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/508654 and its subdirectories -I: Current time: Sun Jan 7 05:29:44 -12 2024 -I: pbuilder-time-stamp: 1704648584 +I: removing directory /srv/workspace/pbuilder/1451124 and its subdirectories +I: Current time: Sun Feb 9 15:09:51 +14 2025 +I: pbuilder-time-stamp: 1739063391